2-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 695918
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: c1(=O)n(ccc2c1cccc2)CCn1c(nnc1)C
• Canonical SMILES: O=c1n(ccc2c1cccc2)CCn1cnnc1C
• InChI: InChI=1S/C14H14N4O/c1-11-16-15-10-18(11)9-8-17-7-6-12-4-2-3-5-13(12)14(17)19/h2-7,10H,8-9H2,1H3
• InChIKey: KVNYNVAJMZWMJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]isoquinolin-1-one
• 别名: 2-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6162945
• LogD (pH = 7.4): 0.6174313
• Log P: 0.61744577
• 摩尔折射率: 74.9299 cm^3
• 极化性: 26.923454 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.94
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3