4-(4-methyl-1H-pyrazol-1-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 685458
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2n[nH]c(c2)CC(C)C)CC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)(C(=O)O)n1ncc(c1)C)C
• InChI: InChI=1S/C18H27N5O2/c1-13(2)8-15-9-16(21-20-15)12-22-6-4-18(5-7-22,17(24)25)23-11-14(3)10-19-23/h9-11,13H,4-8,12H2,1-3H3,(H,20,21)(H,24,25)
• InChIKey: YMRSSEYJVSTFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.51088905
• LogD (pH = 7.4): -0.7009968
• Log P: -0.51186013
• 摩尔折射率: 108.1792 cm^3
• 极化性: 36.801765 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.1257966

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -5.78
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6