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

• ChemBase编号: 613200
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(c(CN2CCC(Cn3nccc3)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C14H19N5O2/c20-14(21)13-12(8-15-17-13)10-18-6-2-11(3-7-18)9-19-5-1-4-16-19/h1,4-5,8,11H,2-3,6-7,9-10H2,(H,15,17)(H,20,21)
• InChIKey: CQADXOCOUBERKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.847496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7702322
• LogD (pH = 7.4): -1.8060691
• Log P: -1.7707396
• 摩尔折射率: 90.4147 cm^3
• 极化性: 29.524298 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.65
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5