N-[2-(4-fluorophenyl)-1-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 488691
• 分子式: C24H28FN5O3
• 平均质量: 453.5092232
• 单一同位素质量: 453.217618
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)c1nn2c(c1)nccc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H28FN5O3/c1-28(23(31)16-33-2)21(14-17-4-6-19(25)7-5-17)18-8-12-29(13-9-18)24(32)20-15-22-26-10-3-11-30(22)27-20/h3-7,10-11,15,18,21H,8-9,12-14,16H2,1-2H3
• InChIKey: UGBONKZGYMDSGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide
• 别名: N-{2-(4-fluorophenyl)-1-[1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-4-piperidinyl]ethyl}-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.831573
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.092598
• LogD (pH = 7.4): 2.0925984
• Log P: 2.0925984
• 摩尔折射率: 132.5213 cm^3
• 极化性: 45.96961 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.63
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6