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

• ChemBase编号: 414221
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: n1(c(nc(n1)C(C)C)c1cc2nnn(c2cc1)C)c1c(cncc1)C
• Canonical SMILES: CC(c1nn(c(n1)c1ccc2c(c1)nnn2C)c1ccncc1C)C
• InChI: InChI=1S/C18H19N7/c1-11(2)17-20-18(25(22-17)15-7-8-19-10-12(15)3)13-5-6-16-14(9-13)21-23-24(16)4/h5-11H,1-4H3
• InChIKey: ZUWPRGHTUDRLPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-1-methyl-1,2,3-benzotriazole
• 别名: 5-[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-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): 2.6696448
• LogD (pH = 7.4): 3.228623
• Log P: 3.6615245
• 摩尔折射率: 118.6216 cm^3
• 极化性: 38.32845 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.21
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3