N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 497789
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)c2ccc(c3n[nH]cc3)cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H19N5O/c1-15-22-12-13-26(15)19-8-2-16(3-9-19)14-23-21(27)18-6-4-17(5-7-18)20-10-11-24-25-20/h2-13H,14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: IOGXDNQSWWKJSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.396376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.043188
• LogD (pH = 7.4): 2.8613045
• Log P: 2.9955242
• 摩尔折射率: 115.4864 cm^3
• 极化性: 41.229736 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.25
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5