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

• ChemBase编号: 345772
• 分子式: C25H35FN4O3
• 平均质量: 458.5688032
• 单一同位素质量: 458.26931922
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)C(C)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C25H35FN4O3/c1-16(2)30(15-20-17(3)28-29(5)18(20)4)24(32)10-12-25(11-9-23(31)27-25)14-19-7-8-21(26)22(13-19)33-6/h7-8,13,16H,9-12,14-15H2,1-6H3,(H,27,31)
• InChIKey: VWABXOUNZJWNBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.541028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.300734
• LogD (pH = 7.4): 2.3027794
• Log P: 2.302806
• 摩尔折射率: 137.4441 cm^3
• 极化性: 48.005024 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: 2.13
• LOG S: -3.53
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7