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

• ChemBase编号: 723402
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCC(n2ncc(c2)C)(C(=O)O)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1cn(nc1c1ccccc1)C)C(=O)O
• InChI: InChI=1S/C21H25N5O2/c1-16-12-22-26(13-16)21(20(27)28)8-10-25(11-9-21)15-18-14-24(2)23-19(18)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H,27,28)
• InChIKey: MRADPTAHPLUODC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2443604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.100427985
• LogD (pH = 7.4): 0.09453133
• Log P: 0.10158634
• 摩尔折射率: 129.8583 cm^3
• 极化性: 42.20478 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: 2.22
• LOG S: -5.93
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5