2-[5-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 694724
• 分子式: C15H15N5O4S
• 平均质量: 361.3757
• 单一同位素质量: 361.08447499
• SMILES: n1(c(nc(n1)CCSC)c1cc2[nH]c(=O)c(=O)[nH]c2cc1)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)CC(=O)O
• InChI: InChI=1S/C15H15N5O4S/c1-25-5-4-11-18-13(20(19-11)7-12(21)22)8-2-3-9-10(6-8)17-15(24)14(23)16-9/h2-3,6H,4-5,7H2,1H3,(H,16,23)(H,17,24)(H,21,22)
• InChIKey: QKERRGWKCYOVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5940616
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.45117372
• LogD (pH = 7.4): -1.9304892
• Log P: 1.4568566
• 摩尔折射率: 115.9045 cm^3
• 极化性: 34.68149 Å^3
• 极化表面积: 126.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.41
• 极化表面积: 133.73 Å^2
• 可自由旋转的化学键: 6