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

• ChemBase编号: 714663
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(c(ncn1CCNC(=O)c1ccncc1)c1ccccc1)C=C(C)C
• Canonical SMILES: CC(=Cc1n(CCNC(=O)c2ccncc2)cnc1c1ccccc1)C
• InChI: InChI=1S/C21H22N4O/c1-16(2)14-19-20(17-6-4-3-5-7-17)24-15-25(19)13-12-23-21(26)18-8-10-22-11-9-18/h3-11,14-15H,12-13H2,1-2H3,(H,23,26)
• InChIKey: CWGWXGRRPRWNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyridine-4-carboxamide
• IUPAC传统名: N-{2-[5-(2-methylprop-1-en-1-yl)-4-phenylimidazol-1-yl]ethyl}pyridine-4-carboxamide
• 别名: N-{2-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.152756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7250423
• LogD (pH = 7.4): 3.0496833
• Log P: 3.0565917
• 摩尔折射率: 104.1002 cm^3
• 极化性: 40.539425 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.99
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6