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

• ChemBase编号: 322428
• 分子式: C13H18N6O2
• 平均质量: 290.32102
• 单一同位素质量: 290.14912385
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C13H18N6O2/c1-8-15-12(18-16-8)9-3-2-4-19(6-9)7-10-5-14-17-11(10)13(20)21/h5,9H,2-4,6-7H2,1H3,(H,14,17)(H,20,21)(H,15,16,18)
• InChIKey: YKKARUKOKHVPTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8601863
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.010962
• LogD (pH = 7.4): -2.057472
• Log P: -2.011816
• 摩尔折射率: 78.7411 cm^3
• 极化性: 28.605734 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: -0.78
• LOG S: -1.96
• 极化表面积: 110.79 Å^2
• 可自由旋转的化学键: 4