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

• ChemBase编号: 665098
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C13H17N5O2/c19-13(20)12-10(6-15-17-12)8-18-5-1-2-9(7-18)11-3-4-14-16-11/h3-4,6,9H,1-2,5,7-8H2,(H,14,16)(H,15,17)(H,19,20)
• InChIKey: KFKININYRHDBJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8533397
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0099807
• LogD (pH = 7.4): -2.0310593
• Log P: -2.010033
• 摩尔折射率: 75.501 cm^3
• 极化性: 27.692904 Å^3
• 极化表面积: 97.9 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: 3
• Log P: -0.07
• LOG S: -2.46
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4