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5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-indol-2-one
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ChemBase ID:
130048
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Molecular Formular:
C22H16ClFN6O
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Molecular Mass:
434.8534432
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Monoisotopic Mass:
434.10581506
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SMILES and InChIs
SMILES:
c1ncncc1CC1(C)C(=O)N(c2c1cc(c1cc(Cl)c(cc1)F)cc2)c1n[nH]cn1
Canonical SMILES:
O=C1N(c2n[nH]cn2)c2c(C1(C)Cc1cncnc1)cc(cc2)c1ccc(c(c1)Cl)F
InChI:
InChI=1S/C22H16ClFN6O/c1-22(8-13-9-25-11-26-10-13)16-6-14(15-2-4-18(24)17(23)7-15)3-5-19(16)30(20(22)31)21-27-12-28-29-21/h2-7,9-12H,8H2,1H3,(H,27,28,29)
InChIKey:
OABSWPUPIHULMQ-UHFFFAOYSA-N
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Cite this record
CBID:130048 http://www.chembase.cn/molecule-130048.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-indol-2-one
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IUPAC Traditional name
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5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-3-yl)indol-2-one
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Synonyms
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.701749
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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4.03806
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LogD (pH = 7.4)
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4.017645
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Log P
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4.03836
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Molar Refractivity
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115.8791 cm3
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Polarizability
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43.9794 Å3
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Polar Surface Area
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87.66 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent