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

• ChemBase编号: 752084
• 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)CCC(=O)O
• Canonical SMILES: Cn1ccc(n1)c1n[nH]c(=O)n1CCC(=O)O
• InChI: InChI=1S/C9H11N5O3/c1-13-4-2-6(12-13)8-10-11-9(17)14(8)5-3-7(15)16/h2,4H,3,5H2,1H3,(H,11,17)(H,15,16)
• InChIKey: PWEIRXXYVXBZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[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: 3-[3-(1-methylpyrazol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid
• 别名: 3-[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: 3.737666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7164754
• LogD (pH = 7.4): -3.2452726
• Log P: 0.046698514
• 摩尔折射率: 68.0482 cm^3
• 极化性: 21.16159 Å^3
• 极化表面积: 99.82 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: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.15
• 极化表面积: 105.8 Å^2
• 可自由旋转的化学键: 4