4-[5-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase编号: 847092
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c1(c2nnn(c2C)Cc2ccccc2)n(nc(n1)C1CC1)c1c(cncc1)C
• Canonical SMILES: Cc1n(nnc1c1nc(nn1c1ccncc1C)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C21H21N7/c1-14-12-22-11-10-18(14)28-21(23-20(25-28)17-8-9-17)19-15(2)27(26-24-19)13-16-6-4-3-5-7-16/h3-7,10-12,17H,8-9,13H2,1-2H3
• InChIKey: RJGLCWUBNISMBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.992515
• LogD (pH = 7.4): 3.603457
• Log P: 3.9781587
• 摩尔折射率: 130.254 cm^3
• 极化性: 41.443676 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.5
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5