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

• ChemBase编号: 855001
• 分子式: C23H31FN4O3
• 平均质量: 430.5156432
• 单一同位素质量: 430.23801909
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCc2c(C)nn(c2C)CC)CCC(=O)N1
• InChI: InChI=1S/C23H31FN4O3/c1-5-28-16(3)19(15(2)27-28)14-25-21(29)8-10-23(11-9-22(30)26-23)13-17-6-7-18(31-4)12-20(17)24/h6-7,12H,5,8-11,13-14H2,1-4H3,(H,25,29)(H,26,30)
• InChIKey: MRPXCAFEPHCLLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.359368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6606095
• LogD (pH = 7.4): 1.6625298
• Log P: 1.6625549
• 摩尔折射率: 128.1286 cm^3
• 极化性: 44.336063 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 1.89
• LOG S: -3.63
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7