5-{[5-(6-chloropyridin-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 439785
• 分子式: C21H17ClN4O2
• 平均质量: 392.83828
• 单一同位素质量: 392.10400348
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(cc1)Cl)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1cnc(c1c1ccc(nc1)Cl)c1ccccc1
• InChI: InChI=1S/C21H17ClN4O2/c1-23-21(27)17-9-8-16(28-17)12-26-13-25-19(14-5-3-2-4-6-14)20(26)15-7-10-18(22)24-11-15/h2-11,13H,12H2,1H3,(H,23,27)
• InChIKey: OUWCPBPCORENCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(6-chloropyridin-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[5-(6-chloropyridin-3-yl)-4-phenylimidazol-1-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[5-(6-chloropyridin-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.14433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8926902
• LogD (pH = 7.4): 3.0615711
• Log P: 3.0643406
• 摩尔折射率: 108.2527 cm^3
• 极化性: 42.966557 Å^3
• 极化表面积: 72.95 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: 3.65
• LOG S: -5.18
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5