4-(1H-pyrazol-1-yl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 820387
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C1(n2nccc2)(C(=O)O)CCN(CC1)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccc(c1)n1cccn1)n1cccn1
• InChI: InChI=1S/C19H21N5O2/c25-18(26)19(24-11-3-9-21-24)6-12-22(13-7-19)15-16-4-1-5-17(14-16)23-10-2-8-20-23/h1-5,8-11,14H,6-7,12-13,15H2,(H,25,26)
• InChIKey: JNCPJJTUQNVSAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3783891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.788554
• LogD (pH = 7.4): -0.7946262
• Log P: -0.78692734
• 摩尔折射率: 109.5112 cm^3
• 极化性: 38.001858 Å^3
• 极化表面积: 76.18 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: 1
• Log P: 1.8
• LOG S: -5.37
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5