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

• ChemBase编号: 517035
• 分子式: C12H16N6O2
• 平均质量: 276.29444
• 单一同位素质量: 276.13347378
• SMILES: c1(c(CN2CCC(c3nnc[nH]3)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C12H16N6O2/c19-12(20)10-9(5-14-16-10)6-18-3-1-8(2-4-18)11-13-7-15-17-11/h5,7-8H,1-4,6H2,(H,14,16)(H,19,20)(H,13,15,17)
• InChIKey: ZOKJDUCWDHSTAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.011583
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1548507
• LogD (pH = 7.4): -3.2230175
• Log P: -3.1561182
• 摩尔折射率: 74.5802 cm^3
• 极化性: 26.864489 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: -1.13
• LOG S: -1.56
• 极化表面积: 110.79 Å^2
• 可自由旋转的化学键: 4