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

• ChemBase编号: 460981
• 分子式: C17H13ClN6O
• 平均质量: 352.77772
• 单一同位素质量: 352.08393675
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)Cl)Cn1nnc2c(c1=O)cccc2
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1Cn1nnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C17H13ClN6O/c1-11-19-16(24(21-11)13-8-6-12(18)7-9-13)10-23-17(25)14-4-2-3-5-15(14)20-22-23/h2-9H,10H2,1H3
• InChIKey: NIFWUOQXSXIDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC传统名: 3-{[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}-1,2,3-benzotriazin-4-one
• 别名: 3-{[1-(4-chlorophenyl)-3-methyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3501415
• LogD (pH = 7.4): 4.3502774
• Log P: 4.3502793
• 摩尔折射率: 98.9824 cm^3
• 极化性: 35.372868 Å^3
• 极化表面积: 75.74 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: 3.15
• LOG S: -4.47
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 3