3-propyl-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3-carboxylic acid

• ChemBase编号: 758940
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12c(C(=O)N3CC(C(=O)O)(CCC3)CCC)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1c(C)nn2c1nc(C)cc2C)C(=O)O
• InChI: InChI=1S/C19H26N4O3/c1-5-7-19(18(25)26)8-6-9-22(11-19)17(24)15-14(4)21-23-13(3)10-12(2)20-16(15)23/h10H,5-9,11H2,1-4H3,(H,25,26)
• InChIKey: WXLXMXSXHMMIDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-propyl-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3-carboxylic acid
• 别名: 3-propyl-1-[(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.750122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33196273
• LogD (pH = 7.4): -1.1993686
• Log P: 2.0874364
• 摩尔折射率: 108.909 cm^3
• 极化性: 36.921394 Å^3
• 极化表面积: 87.8 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: 0.79
• LOG S: -2.49
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 4