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

• ChemBase编号: 349952
• 分子式: C25H33FN4O3
• 平均质量: 456.5529232
• 单一同位素质量: 456.25366916
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)C(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C25H33FN4O3/c1-16-20(17(2)29(3)28-16)15-30(19-6-7-19)24(32)10-12-25(11-9-23(31)27-25)14-18-5-8-21(26)22(13-18)33-4/h5,8,13,19H,6-7,9-12,14-15H2,1-4H3,(H,27,31)
• InChIKey: YSSDZSHHNHXNFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.473585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9929156
• LogD (pH = 7.4): 1.994961
• Log P: 1.9949875
• 摩尔折射率: 135.4879 cm^3
• 极化性: 47.286205 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: 1.65
• LOG S: -4.01
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8