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

• ChemBase编号: 793534
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)Cn1nnc2c(c1=O)cccc2
• Canonical SMILES: CC(c1nn(c(n1)Cn1nnc2c(c1=O)cccc2)c1ccncc1C)C
• InChI: InChI=1S/C19H19N7O/c1-12(2)18-21-17(26(23-18)16-8-9-20-10-13(16)3)11-25-19(27)14-6-4-5-7-15(14)22-24-25/h4-10,12H,11H2,1-3H3
• InChIKey: YWLVAERQIHWLLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2462535
• LogD (pH = 7.4): 3.8091261
• Log P: 4.2377625
• 摩尔折射率: 106.2633 cm^3
• 极化性: 38.04309 Å^3
• 极化表面积: 88.63 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: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.94
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 4