1-cyano-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 620337
• 分子式: C20H16FN5O
• 平均质量: 361.3723432
• 单一同位素质量: 361.13388838
• SMILES: c1(c(nc([nH]1)CNC(=O)C1(CC1)C#N)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: N#CC1(CC1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C20H16FN5O/c21-14-5-3-4-13(10-14)17-18(15-6-1-2-9-23-15)26-16(25-17)11-24-19(27)20(12-22)7-8-20/h1-6,9-10H,7-8,11H2,(H,24,27)(H,25,26)
• InChIKey: NPJKKONMHMNBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyano-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-cyano-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-cyano-N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.021462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3265426
• LogD (pH = 7.4): 1.9394106
• Log P: 2.3691912
• 摩尔折射率: 96.3191 cm^3
• 极化性: 39.16069 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: 1.61
• LOG S: -3.48
• 极化表面积: 94.46 Å^2
• 可自由旋转的化学键: 5