4-{3-cyclopropyl-5-[2-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-1,2,4-triazol-1-yl}-2-methylpyridine

• ChemBase编号: 546869
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)c1c(c2n(ccn2)C)cccc1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1ccccc1c1nccn1C)C1CC1
• InChI: InChI=1S/C21H20N6/c1-14-13-16(9-10-22-14)27-21(24-19(25-27)15-7-8-15)18-6-4-3-5-17(18)20-23-11-12-26(20)2/h3-6,9-13,15H,7-8H2,1-2H3
• InChIKey: ISNMHZDTMDPLDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopropyl-5-[2-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-1,2,4-triazol-1-yl}-2-methylpyridine
• IUPAC传统名: 4-{3-cyclopropyl-5-[2-(1-methylimidazol-2-yl)phenyl]-1,2,4-triazol-1-yl}-2-methylpyridine
• 别名: 4-{3-cyclopropyl-5-[2-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-1,2,4-triazol-1-yl}-2-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6857052
• LogD (pH = 7.4): 3.0171714
• Log P: 3.701236
• 摩尔折射率: 126.1067 cm^3
• 极化性: 41.25126 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.33
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4