4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 765797
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N2CCC(n3nc(cc3)C(C)(C)C)(C(=O)O)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H27N3O4/c1-13-12-15(14(2)27-13)17(24)22-10-7-20(8-11-22,18(25)26)23-9-6-16(21-23)19(3,4)5/h6,9,12H,7-8,10-11H2,1-5H3,(H,25,26)
• InChIKey: DQJIIAYDOXVVLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(2,5-dimethyl-3-furoyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.117139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2731743
• LogD (pH = 7.4): -0.41215768
• Log P: 2.547998
• 摩尔折射率: 112.5853 cm^3
• 极化性: 38.140057 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.49
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4