2-[3-methyl-5-(1-oxo-1,2-dihydroisoquinolin-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 421805
• 分子式: C14H12N4O3
• 平均质量: 284.27008
• 单一同位素质量: 284.09094026
• SMILES: c1(c2c3c(c(=O)[nH]c2)cccc3)n(nc(n1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1c1c[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C14H12N4O3/c1-8-16-13(18(17-8)7-12(19)20)11-6-15-14(21)10-5-3-2-4-9(10)11/h2-6H,7H2,1H3,(H,15,21)(H,19,20)
• InChIKey: GVBFMDKTFJHVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-(1-oxo-1,2-dihydroisoquinolin-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-methyl-5-(1-oxo-2H-isoquinolin-4-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-methyl-5-(1-oxo-1,2-dihydroisoquinolin-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2947018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0527512
• LogD (pH = 7.4): -2.3368247
• Log P: 1.1384202
• 摩尔折射率: 95.2522 cm^3
• 极化性: 27.492302 Å^3
• 极化表面积: 97.11 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: 2
• Log P: 0.57
• LOG S: -1.76
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 3