N'1-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropane-1,1-dicarboxamide

• ChemBase编号: 434735
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: C1(CC1)(C(=O)NCc1nc(c([nH]1)c1ncccc1)c1ccc(cc1)C)C(=O)N
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C21H21N5O2/c1-13-5-7-14(8-6-13)17-18(15-4-2-3-11-23-15)26-16(25-17)12-24-20(28)21(9-10-21)19(22)27/h2-8,11H,9-10,12H2,1H3,(H2,22,27)(H,24,28)(H,25,26)
• InChIKey: RBKNMUQTXCFZIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.0821
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8473173
• LogD (pH = 7.4): 1.8745803
• Log P: 1.8750193
• 摩尔折射率: 103.9868 cm^3
• 极化性: 42.6561 Å^3
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.26
• LOG S: -3.01
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 6