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

• ChemBase编号: 653015
• 分子式: C10H13N5O3
• 平均质量: 251.24192
• 单一同位素质量: 251.1018393
• SMILES: c1(n(c(=O)[nH]n1)CCC(=O)O)c1c(n(nc1)C)C
• Canonical SMILES: Cc1c(cnn1C)c1n[nH]c(=O)n1CCC(=O)O
• InChI: InChI=1S/C10H13N5O3/c1-6-7(5-11-14(6)2)9-12-13-10(18)15(9)4-3-8(16)17/h5H,3-4H2,1-2H3,(H,13,18)(H,16,17)
• InChIKey: XNUDBBVUBWSBQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 105.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.05

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.8313203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.818557
• LogD (pH = 7.4): -3.3922231
• Log P: -0.13959049
• 摩尔折射率: 73.5699 cm^3
• 极化性: 22.899899 Å^3
• 极化表面积: 99.82 Å^2