N-[(2R)-1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxobutan-2-yl]acetamide

• ChemBase编号: 775053
• 分子式: C18H20F2N4O2
• 平均质量: 362.3738064
• 单一同位素质量: 362.15543234
• SMILES: c1(nc2c([nH]1)CCN(C(=O)[C@H](NC(=O)C)CC)C2)c1c(cc(cc1)F)F
• Canonical SMILES: CC[C@H](C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F)NC(=O)C
• InChI: InChI=1S/C18H20F2N4O2/c1-3-14(21-10(2)25)18(26)24-7-6-15-16(9-24)23-17(22-15)12-5-4-11(19)8-13(12)20/h4-5,8,14H,3,6-7,9H2,1-2H3,(H,21,25)(H,22,23)/t14-/m1/s1
• InChIKey: HKDTZQFRGMSEIF-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2R)-1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxobutan-2-yl]acetamide
• 别名: N-((1R)-1-{[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}propyl)acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.36
• LOG S: -3.0
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.0135102
• LogD (pH = 7.4): 1.130121
• Log P: 1.1319045
• 摩尔折射率: 101.9578 cm^3
• 极化性: 35.084995 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.221012
• 质子受体: 3
• 质子供体: 2