1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 614365
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: n1(nc(c(c1)CN1CC(C(=O)N)CCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCCC(C1)C(=O)N)c1ccccc1C
• InChI: InChI=1S/C24H27FN4O2/c1-16-6-3-4-8-21(16)29-15-19(14-28-11-5-7-18(13-28)24(26)30)23(27-29)17-9-10-22(31-2)20(25)12-17/h3-4,6,8-10,12,15,18H,5,7,11,13-14H2,1-2H3,(H2,26,30)
• InChIKey: ZOVDFIXHXVANIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.697612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8256739
• LogD (pH = 7.4): 2.4761455
• Log P: 3.9540644
• 摩尔折射率: 119.4975 cm^3
• 极化性: 47.179214 Å^3
• 极化表面积: 73.38 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: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -3.69
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5