4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 647789
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(Cc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H31N5O2/c1-5-10-24-14-9-21-17(24)15-23-12-7-20(8-13-23,18(26)27)25-11-6-16(22-25)19(2,3)4/h6,9,11,14H,5,7-8,10,12-13,15H2,1-4H3,(H,26,27)
• InChIKey: RDRNGSSJEISIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.289534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48586178
• LogD (pH = 7.4): 0.19383645
• Log P: 0.47892204
• 摩尔折射率: 115.8945 cm^3
• 极化性: 40.478695 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.57
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7