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

• ChemBase编号: 482630
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: c1(c2c(ncn2CCNC(=O)c2ccncc2)c2ccccc2)sc(nc1)C
• Canonical SMILES: Cc1ncc(s1)c1n(CCNC(=O)c2ccncc2)cnc1c1ccccc1
• InChI: InChI=1S/C21H19N5OS/c1-15-24-13-18(28-15)20-19(16-5-3-2-4-6-16)25-14-26(20)12-11-23-21(27)17-7-9-22-10-8-17/h2-10,13-14H,11-12H2,1H3,(H,23,27)
• InChIKey: IZCUFYVSPQUXIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.152756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0368876
• LogD (pH = 7.4): 2.1145868
• Log P: 2.1156824
• 摩尔折射率: 109.0278 cm^3
• 极化性: 43.806267 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: 2.78
• LOG S: -4.41
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6