N-{2-[4-phenyl-5-(pyridin-4-yl)-1H-imidazol-1-yl]ethyl}pyridine-3-carboxamide

• ChemBase编号: 719466
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: n1c(c(n(c1)CCNC(=O)c1cnccc1)c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(c1cccnc1)NCCn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H19N5O/c28-22(19-7-4-10-24-15-19)25-13-14-27-16-26-20(17-5-2-1-3-6-17)21(27)18-8-11-23-12-9-18/h1-12,15-16H,13-14H2,(H,25,28)
• InChIKey: FVFVLHTUTZBTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-phenyl-5-(pyridin-4-yl)-1H-imidazol-1-yl]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[4-phenyl-5-(pyridin-4-yl)imidazol-1-yl]ethyl}pyridine-3-carboxamide
• 别名: N-[2-(4-phenyl-5-pyridin-4-yl-1H-imidazol-1-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.825702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8297148
• LogD (pH = 7.4): 2.1145303
• Log P: 2.1194465
• 摩尔折射率: 107.4377 cm^3
• 极化性: 43.4093 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.25
• LOG S: -3.82
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6