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

• ChemBase编号: 768844
• 分子式: C17H14F2N4O2
• 平均质量: 344.3154664
• 单一同位素质量: 344.10848215
• SMILES: c1(n(cnc1)C)C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1cncn1C
• InChI: InChI=1S/C17H14F2N4O2/c1-23-10-20-9-14(23)16(24)22-8-11-3-2-6-21-17(11)25-15-5-4-12(18)7-13(15)19/h2-7,9-10H,8H2,1H3,(H,22,24)
• InChIKey: CQTCRXIBMPQSOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.282528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8457181
• LogD (pH = 7.4): 1.9578943
• Log P: 1.9597186
• 摩尔折射率: 87.2049 cm^3
• 极化性: 32.065407 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.97
• LOG S: -3.39
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5