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

• ChemBase编号: 844721
• 分子式: C15H16F2N4O2
• 平均质量: 322.3099464
• 单一同位素质量: 322.12413221
• SMILES: c12C(C(=O)NCc3c(c(c(cc3)OC)F)F)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H16F2N4O2/c1-23-10-3-2-8(11(16)12(10)17)6-19-15(22)14-13-9(4-5-18-14)20-7-21-13/h2-3,7,14,18H,4-6H2,1H3,(H,19,22)(H,20,21)
• InChIKey: CGFGFEUUQKZSQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.398746
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.750065
• LogD (pH = 7.4): 0.38909993
• Log P: 0.4890419
• 摩尔折射率: 79.2437 cm^3
• 极化性: 29.860287 Å^3
• 极化表面积: 79.04 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: 4
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.29
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4