1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 395752
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c12c(C(=O)N3CC(CCc4c(C)cccc4)CCC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H28N4O/c1-16-7-4-5-9-20(16)11-10-19-8-6-12-26(15-19)23(28)21-14-24-27-18(3)13-17(2)25-22(21)27/h4-5,7,9,13-14,19H,6,8,10-12,15H2,1-3H3
• InChIKey: VADLFDLEUKFZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 5,7-dimethyl-3-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0335937
• LogD (pH = 7.4): 4.033598
• Log P: 4.0335984
• 摩尔折射率: 123.3384 cm^3
• 极化性: 42.20036 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.18
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4