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4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methyl-1,2-dihydrophthalazin-1-one
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ChemBase ID:
323540
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Molecular Formular:
C14H13N5O
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Molecular Mass:
267.28592
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Monoisotopic Mass:
267.11201006
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SMILES and InChIs
SMILES:
c1(c2nc(n[nH]2)C2CC2)nn(c(=O)c2c1cccc2)C
Canonical SMILES:
Cn1nc(c2[nH]nc(n2)C2CC2)c2c(c1=O)cccc2
InChI:
InChI=1S/C14H13N5O/c1-19-14(20)10-5-3-2-4-9(10)11(18-19)13-15-12(16-17-13)8-6-7-8/h2-5,8H,6-7H2,1H3,(H,15,16,17)
InChIKey:
OVELYQZRXJGRNP-UHFFFAOYSA-N
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Cite this record
CBID:323540 http://www.chembase.cn/molecule-323540.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methyl-1,2-dihydrophthalazin-1-one
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IUPAC Traditional name
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4-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-2-methylphthalazin-1-one
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Synonyms
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4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methylphthalazin-1(2H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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7.283624
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.2336135
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LogD (pH = 7.4)
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1.8930776
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Log P
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2.2405033
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Molar Refractivity
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75.428 cm3
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Polarizability
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27.084003 Å3
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Polar Surface Area
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74.24 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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0.46
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LOG S
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-1.54
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Polar Surface Area
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76.46 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent