1-[(1-phenyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 729644
• 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(Cc2n(ncc2)c2ccccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccnn1c1ccccc1)n1cccn1
• InChI: InChI=1S/C19H21N5O2/c25-18(26)19(23-12-4-10-20-23)8-13-22(14-9-19)15-17-7-11-21-24(17)16-5-2-1-3-6-16/h1-7,10-12H,8-9,13-15H2,(H,25,26)
• InChIKey: UZSCOSKCTIVGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-phenyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(1-phenyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.1128998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86591536
• LogD (pH = 7.4): -0.9180701
• Log P: -0.8665014
• 摩尔折射率: 109.3887 cm^3
• 极化性: 38.002525 Å^3
• 极化表面积: 76.18 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 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