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

• ChemBase编号: 825571
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(nc(oc1C)C)C(=O)N1CCC(n2nc(cc2)C(C)(C)C)(C(=O)O)CC1
• Canonical SMILES: Cc1nc(c(o1)C)C(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C19H26N4O4/c1-12-15(20-13(2)27-12)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: LETFUIJKVOFORD-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-oxazole-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(dimethyl-1,3-oxazole-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9769073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24437197
• LogD (pH = 7.4): -1.3871835
• Log P: 1.6449542
• 摩尔折射率: 109.7003 cm^3
• 极化性: 37.298656 Å^3
• 极化表面积: 101.46 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: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.51
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4