1-cyano-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 435157
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(c(nc([nH]1)CNC(=O)C1(CC1)C#N)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: N#CC1(CC1)C(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C21H19N5O/c1-14-5-7-15(8-6-14)18-19(16-4-2-3-11-23-16)26-17(25-18)12-24-20(27)21(13-22)9-10-21/h2-8,11H,9-10,12H2,1H3,(H,24,27)(H,25,26)
• InChIKey: MKCXOLKVVXECKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyano-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-cyano-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-cyano-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.7579336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.709311
• LogD (pH = 7.4): 2.6019742
• Log P: 2.7399108
• 摩尔折射率: 101.1439 cm^3
• 极化性: 41.309174 Å^3
• 极化表面积: 94.46 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: 2.04
• LOG S: -3.81
• 极化表面积: 94.46 Å^2
• 可自由旋转的化学键: 5