N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 684142
• 分子式: C17H18ClFN4O
• 平均质量: 348.8024232
• 单一同位素质量: 348.11531712
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H18ClFN4O/c18-12-2-1-3-13(19)11(12)8-23(10-4-5-10)17(24)16-15-14(6-7-20-16)21-9-22-15/h1-3,9-10,16,20H,4-8H2,(H,21,22)
• InChIKey: WIHXFJSMRPAIMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.888792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5295744
• LogD (pH = 7.4): 1.6916126
• Log P: 1.7972965
• 摩尔折射率: 89.4768 cm^3
• 极化性: 34.25816 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.28
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4