4-(4-methyl-1H-pyrazol-1-yl)-1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 386069
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2c(n3nccc3)ccc(c2)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)(C(=O)O)n1ncc(c1)C)n1cccn1
• InChI: InChI=1S/C21H25N5O2/c1-16-4-5-19(25-9-3-8-22-25)18(12-16)15-24-10-6-21(7-11-24,20(27)28)26-14-17(2)13-23-26/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3,(H,27,28)
• InChIKey: AJXZJIHQXVHQGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.307666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23831438
• LogD (pH = 7.4): 0.2356272
• Log P: 0.23976687
• 摩尔折射率: 119.5936 cm^3
• 极化性: 41.52842 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: 2.72
• LOG S: -6.36
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5