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

• ChemBase编号: 570718
• 分子式: C20H20N8
• 平均质量: 372.4264
• 单一同位素质量: 372.18109268
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)C(n1nnnc1)Cc1ccccc1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C(n1cnnn1)Cc1ccccc1)C1CC1
• InChI: InChI=1S/C20H20N8/c1-14-11-17(9-10-21-14)28-20(23-19(24-28)16-7-8-16)18(27-13-22-25-26-27)12-15-5-3-2-4-6-15/h2-6,9-11,13,16,18H,7-8,12H2,1H3
• InChIKey: AUHRMTNAVCIZNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4124192
• LogD (pH = 7.4): 2.2120483
• Log P: 2.89966
• 摩尔折射率: 118.5811 cm^3
• 极化性: 39.879383 Å^3
• 极化表面积: 87.2 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: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.32
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6