2-[3,5-dimethyl-4-(3-oxo-3,4-dihydroquinoxaline-2-amido)-1H-pyrazol-1-yl]acetic acid

• ChemBase编号: 596479
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: n1(nc(c(c1C)NC(=O)c1nc2c([nH]c1=O)cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)c1nc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C16H15N5O4/c1-8-13(9(2)21(20-8)7-12(22)23)19-16(25)14-15(24)18-11-6-4-3-5-10(11)17-14/h3-6H,7H2,1-2H3,(H,18,24)(H,19,25)(H,22,23)
• InChIKey: OMKAUFSJAVJETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-(3-oxo-3,4-dihydroquinoxaline-2-amido)-1H-pyrazol-1-yl]acetic acid
• IUPAC传统名: [3,5-dimethyl-4-(3-oxo-4H-quinoxaline-2-amido)pyrazol-1-yl]acetic acid
• 别名: (3,5-dimethyl-4-{[(3-oxo-3,4-dihydroquinoxalin-2-yl)carbonyl]amino}-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.4882448
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4062474
• LogD (pH = 7.4): -2.5838783
• Log P: 0.49131748
• 摩尔折射率: 103.756 cm^3
• 极化性: 32.47628 Å^3
• 极化表面积: 125.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.99
• LOG S: -2.16
• 极化表面积: 129.97 Å^2
• 可自由旋转的化学键: 4