2-[3-methyl-5-(3-oxo-1,2,3,4-tetrahydroquinoxalin-6-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 320686
• 分子式: C13H13N5O3
• 平均质量: 287.27402
• 单一同位素质量: 287.1018393
• SMILES: n1(c(nc(n1)C)c1cc2NC(=O)CNc2cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccc2c(c1)NC(=O)CN2)C
• InChI: InChI=1S/C13H13N5O3/c1-7-15-13(18(17-7)6-12(20)21)8-2-3-9-10(4-8)16-11(19)5-14-9/h2-4,14H,5-6H2,1H3,(H,16,19)(H,20,21)
• InChIKey: LNAUSOPYDPXGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-(3-oxo-1,2,3,4-tetrahydroquinoxalin-6-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-methyl-5-(3-oxo-2,4-dihydro-1H-quinoxalin-6-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-methyl-5-(3-oxo-1,2,3,4-tetrahydroquinoxalin-6-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5341237
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6101979
• LogD (pH = 7.4): -3.045671
• Log P: 0.21580794
• 摩尔折射率: 98.4438 cm^3
• 极化性: 27.843882 Å^3
• 极化表面积: 109.14 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: 3
• Log P: 0.35
• LOG S: -2.9
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 3