N-[(3-fluorophenyl)methyl]-2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 487618
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)NCc1cc(F)ccc1)C2
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H18FN5O/c20-15-5-1-3-13(9-15)10-22-19(26)25-8-6-16-17(12-25)24-18(23-16)14-4-2-7-21-11-14/h1-5,7,9,11H,6,8,10,12H2,(H,22,26)(H,23,24)
• InChIKey: FYMNRGFYXUHADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• 别名: N-(3-fluorobenzyl)-2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.448381
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2313963
• LogD (pH = 7.4): 1.3975093
• Log P: 1.4001304
• 摩尔折射率: 105.9491 cm^3
• 极化性: 36.58532 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.28
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3