N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 725683
• 分子式: C23H31FN4O3
• 平均质量: 430.5156432
• 单一同位素质量: 430.23801909
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C23H31FN4O3/c1-15-18(16(2)27-26-15)9-12-28(3)22(30)8-11-23(10-7-21(29)25-23)14-17-5-6-19(24)20(13-17)31-4/h5-6,13H,7-12,14H2,1-4H3,(H,25,29)(H,26,27)
• InChIKey: JHLDKBGITFQBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.3062725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.691015
• LogD (pH = 7.4): 1.6943647
• Log P: 1.694408
• 摩尔折射率: 117.8157 cm^3
• 极化性: 44.41638 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.58
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8