N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 324684
• 分子式: C28H33FN4O3
• 平均质量: 492.5850232
• 单一同位素质量: 492.25366916
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)C)ccc1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N(Cc2cccc(c2)n2nc(cc2C)C)C)CCC(=O)N1)F
• InChI: InChI=1S/C28H33FN4O3/c1-19-14-20(2)33(31-19)23-7-5-6-21(15-23)18-32(3)27(35)11-13-28(12-10-26(34)30-28)17-22-16-24(36-4)8-9-25(22)29/h5-9,14-16H,10-13,17-18H2,1-4H3,(H,30,34)
• InChIKey: HTVXGDXXBLKWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.576721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1860669
• LogD (pH = 7.4): 3.1873646
• Log P: 3.1873813
• 摩尔折射率: 137.735 cm^3
• 极化性: 52.79688 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.13
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8