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

• ChemBase编号: 372605
• 分子式: C27H31FN4O4
• 平均质量: 494.5578432
• 单一同位素质量: 494.23293371
• SMILES: n1(ncc(c1)CN(C(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F)C)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N1)CCC(=O)N(Cc1cnn(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C27H31FN4O4/c1-31(17-19-16-29-32(18-19)21-5-4-6-22(13-21)35-2)26(34)10-12-27(11-9-25(33)30-27)15-20-7-8-23(36-3)14-24(20)28/h4-8,13-14,16,18H,9-12,15,17H2,1-3H3,(H,30,33)
• InChIKey: WQZRUKRKSRQPCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.393688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6987472
• LogD (pH = 7.4): 2.698778
• Log P: 2.6987786
• 摩尔折射率: 134.457 cm^3
• 极化性: 51.808807 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.16
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8