N-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 865623
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1c([nH]c2c1CNCC2)c1ccc(NC(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(N1CCCC1)Nc1ccc(cc1)c1[nH]c2c(n1)CNCC2
• InChI: InChI=1S/C17H21N5O/c23-17(22-9-1-2-10-22)19-13-5-3-12(4-6-13)16-20-14-7-8-18-11-15(14)21-16/h3-6,18H,1-2,7-11H2,(H,19,23)(H,20,21)
• InChIKey: LMSCNAQOZOGIIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)pyrrolidine-1-carboxamide
• Synonyms: N-[4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.211067
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5558364
• LogD (pH = 7.4): 0.16906194
• Log P: 1.0078694
• Molar Refractivity: 101.0118 cm^3
• Polarizability: 34.45419 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.63
• LOG S: -2.01
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2