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

• ChemBase编号: 441640
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(C(=O)N2CCC(n3nc(cc3)C(C)(C)C)(C(=O)O)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C19H26N4O3S/c1-12-15(27-13(2)20-12)16(24)22-10-7-19(8-11-22,17(25)26)23-9-6-14(21-23)18(3,4)5/h6,9H,7-8,10-11H2,1-5H3,(H,25,26)
• InChIKey: HDYLRCYUPFSVIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0137277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6698859
• LogD (pH = 7.4): -0.97423303
• Log P: 2.0126052
• 摩尔折射率: 113.7972 cm^3
• 极化性: 39.07952 Å^3
• 极化表面积: 88.32 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: 1.62
• LOG S: -3.43
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4