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4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methyl-1,2-dihydrophthalazin-1-one

ChemBase ID: 323540
Molecular Formular: C14H13N5O
Molecular Mass: 267.28592
Monoisotopic Mass: 267.11201006
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

Cite this record

CBID:323540 http://www.chembase.cn/molecule-323540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methyl-1,2-dihydrophthalazin-1-one
IUPAC Traditional name
4-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-2-methylphthalazin-1-one
Synonyms
4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methylphthalazin-1(2H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 7.283624  H Acceptors
H Donor LogD (pH = 5.5) 2.2336135 
LogD (pH = 7.4) 1.8930776  Log P 2.2405033 
Molar Refractivity 75.428 cm3 Polarizability 27.084003 Å3
Polar Surface Area 74.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.46  LOG S -1.54 
Polar Surface Area 76.46 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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