5-[2-(6-chloro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 572453
• Molecular Formular: C18H16ClN5O
• Molecular Mass: 353.80554
• Monoisotopic Mass: 353.10433784
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(C(=O)c2n(cc(c2)C#N)C)CCC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)Cl)C
• InChI: InChI=1S/C18H16ClN5O/c1-23-10-11(9-20)7-16(23)18(25)24-6-2-3-15(24)17-21-13-5-4-12(19)8-14(13)22-17/h4-5,7-8,10,15H,2-3,6H2,1H3,(H,21,22)
• InChIKey: UTMVOVKJEKWRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(6-chloro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-[2-(5-chloro-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
• Synonyms: 5-{[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.028528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5608268
• LogD (pH = 7.4): 2.6551428
• Log P: 2.656592
• Molar Refractivity: 95.1256 cm^3
• Polarizability: 36.884895 Å^3
• Polar Surface Area: 77.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.48
• LOG S: -2.46
• Polar Surface Area: 77.71 Å^2
• Rotatable Bonds: 2