2-{[1-(2-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-benzotriazole

• ChemBase编号: 606670
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(n(nc(n1)C(C)C)c1cc(ncc1)C)Cn1nc2c(n1)cccc2
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1Cn1nc2c(n1)cccc2)C(C)C
• InChI: InChI=1S/C18H19N7/c1-12(2)18-20-17(25(23-18)14-8-9-19-13(3)10-14)11-24-21-15-6-4-5-7-16(15)22-24/h4-10,12H,11H2,1-3H3
• InChIKey: LNVBZCAHJNYKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-benzotriazole
• IUPAC传统名: 2-{[5-isopropyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-1,2,3-benzotriazole
• 别名: 2-{[3-isopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9952382
• LogD (pH = 7.4): 2.793847
• Log P: 3.4826126
• 摩尔折射率: 107.332 cm^3
• 极化性: 37.631493 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.57
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4