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

• ChemBase编号: 594919
• 分子式: C19H18N8
• 平均质量: 358.39982
• 单一同位素质量: 358.16544262
• SMILES: n1(c(nc(n1)C1CC1)C(n1nnnc1)c1ccccc1)c1ncccc1C
• Canonical SMILES: Cc1cccnc1n1nc(nc1C(n1cnnn1)c1ccccc1)C1CC1
• InChI: InChI=1S/C19H18N8/c1-13-6-5-11-20-18(13)27-19(22-17(23-27)15-9-10-15)16(26-12-21-24-25-26)14-7-3-2-4-8-14/h2-8,11-12,15-16H,9-10H2,1H3
• InChIKey: AFSILRDXURUKEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.550712
• LogD (pH = 7.4): 3.5508134
• Log P: 3.5508149
• 摩尔折射率: 114.5893 cm^3
• 极化性: 37.451885 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.77
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5