N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 775992
• 分子式: C17H14F2N4O2
• 平均质量: 344.3154664
• 单一同位素质量: 344.10848215
• SMILES: c1(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H14F2N4O2/c1-10-15(23-9-22-10)16(24)21-8-11-3-2-6-20-17(11)25-12-4-5-13(18)14(19)7-12/h2-7,9H,8H2,1H3,(H,21,24)(H,22,23)
• InChIKey: AJNKEFTZKNBGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.957755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7321632
• LogD (pH = 7.4): 1.8652405
• Log P: 1.8674127
• 摩尔折射率: 86.8997 cm^3
• 极化性: 32.068066 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: 2.52
• LOG S: -3.86
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5