N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-imidazole-2-carboxamide

• ChemBase编号: 683714
• 分子式: C16H12F2N4O2
• 平均质量: 330.2888864
• 单一同位素质量: 330.09283208
• SMILES: c1(C(=O)NCc2c(Oc3c(cc(cc3)F)F)nccc2)ncc[nH]1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1ncc[nH]1
• InChI: InChI=1S/C16H12F2N4O2/c17-11-3-4-13(12(18)8-11)24-16-10(2-1-5-21-16)9-22-15(23)14-19-6-7-20-14/h1-8H,9H2,(H,19,20)(H,22,23)
• InChIKey: IWXBXZGEXDBFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-imidazole-2-carboxamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-imidazole-2-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.860351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1911235
• LogD (pH = 7.4): 2.192108
• Log P: 2.1935863
• 摩尔折射率: 81.9079 cm^3
• 极化性: 30.324045 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.02
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5