ethyl 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 587012
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: c12n(nc(c1)C(=O)N1CC(C(=O)OCC)(Cc3ccc(F)cc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1nn2c(c1)nc(cc2C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H27FN4O3/c1-4-32-23(31)24(14-18-6-8-19(25)9-7-18)10-5-11-28(15-24)22(30)20-13-21-26-16(2)12-17(3)29(21)27-20/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3
• InChIKey: XHVXPOKLEGFURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6765516
• LogD (pH = 7.4): 3.6765559
• Log P: 3.6765559
• 摩尔折射率: 129.1736 cm^3
• 极化性: 44.66627 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.23
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4