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

• ChemBase编号: 791196
• 分子式: C20H20N8
• 平均质量: 372.4264
• 单一同位素质量: 372.18109268
• SMILES: n1(nc(nc1Cc1ccc(n2nnnc2C)cc1)C1CC1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1Cc1ccc(cc1)n1nnnc1C)C1CC1
• InChI: InChI=1S/C20H20N8/c1-13-11-18(9-10-21-13)28-19(22-20(24-28)16-5-6-16)12-15-3-7-17(8-4-15)27-14(2)23-25-26-27/h3-4,7-11,16H,5-6,12H2,1-2H3
• InChIKey: CTTJBKICSYBDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclopropyl-5-{[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1H-1,2,4-triazol-1-yl)-2-methylpyridine
• IUPAC传统名: 4-(3-cyclopropyl-5-{[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1,2,4-triazol-1-yl)-2-methylpyridine
• 别名: 4-{3-cyclopropyl-5-[4-(5-methyl-1H-tetrazol-1-yl)benzyl]-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): 1.2443582
• LogD (pH = 7.4): 2.0075934
• Log P: 2.736144
• 摩尔折射率: 108.5902 cm^3
• 极化性: 40.545986 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: 2.27
• LOG S: -3.85
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5