2-[3-(1-methyl-1H-pyrazol-3-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid

• ChemBase编号: 585571
• 分子式: C9H11N5O3
• 平均质量: 237.21534
• 单一同位素质量: 237.08618924
• SMILES: n1(c(c2nn(cc2)C)n[nH]c1=O)C(C(=O)O)C
• Canonical SMILES: CC(n1c(n[nH]c1=O)c1ccn(n1)C)C(=O)O
• InChI: InChI=1S/C9H11N5O3/c1-5(8(15)16)14-7(10-11-9(14)17)6-3-4-13(2)12-6/h3-5H,1-2H3,(H,11,17)(H,15,16)
• InChIKey: ZOKRUVVQWZTQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methyl-1H-pyrazol-3-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid
• IUPAC传统名: 2-[3-(1-methylpyrazol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid
• 别名: 2-[3-(1-methyl-1H-pyrazol-3-yl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.2755516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.829589
• LogD (pH = 7.4): -3.0539408
• Log P: 0.37845004
• 摩尔折射率: 67.8427 cm^3
• 极化性: 21.161577 Å^3
• 极化表面积: 99.82 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: 0.25
• LOG S: -2.45
• 极化表面积: 105.8 Å^2
• 可自由旋转的化学键: 3