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

• ChemBase编号: 329848
• 分子式: C20H20N8
• 平均质量: 372.4264
• 单一同位素质量: 372.18109268
• SMILES: n1(nc(nc1CCn1nc(nn1)c1ccccc1)C1CC1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1CCn1nnc(n1)c1ccccc1)C1CC1
• InChI: InChI=1S/C20H20N8/c1-14-13-21-11-9-17(14)28-18(22-19(25-28)16-7-8-16)10-12-27-24-20(23-26-27)15-5-3-2-4-6-15/h2-6,9,11,13,16H,7-8,10,12H2,1H3
• InChIKey: VIDHEPZIMHKYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopropyl-5-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC传统名: 4-{3-cyclopropyl-5-[2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethyl]-1,2,4-triazol-1-yl}-3-methylpyridine
• 别名: 4-{3-cyclopropyl-5-[2-(5-phenyl-2H-tetrazol-2-yl)ethyl]-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): 3.1254766
• LogD (pH = 7.4): 3.6459858
• Log P: 4.120926
• 摩尔折射率: 129.7189 cm^3
• 极化性: 40.550186 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: 2.92
• LOG S: -4.41
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6