4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 399938
• 分子式: C12H16N6O2
• 平均质量: 276.29444
• 单一同位素质量: 276.13347378
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(n[nH]c2)C(=O)O)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C12H16N6O2/c1-7-14-11(17-15-7)9-3-2-4-18(9)6-8-5-13-16-10(8)12(19)20/h5,9H,2-4,6H2,1H3,(H,13,16)(H,19,20)(H,14,15,17)
• InChIKey: HDVVIOVYSMGUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7855568
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9975747
• LogD (pH = 7.4): -2.6800685
• Log P: -1.9628643
• 摩尔折射率: 73.8841 cm^3
• 极化性: 26.85273 Å^3
• 极化表面积: 110.79 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: -1.27
• LOG S: -1.44
• 极化表面积: 110.79 Å^2
• 可自由旋转的化学键: 4