N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 824818
• 分子式: C29H29FN4O2
• 平均质量: 484.5645632
• 单一同位素质量: 484.22745441
• SMILES: n1(ncc(c1)CN(C(=O)CCC1(NC(=O)CC1)Cc1c2c(ccc1)cccc2)C)c1ccc(cc1)F
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H29FN4O2/c1-33(19-21-18-31-34(20-21)25-11-9-24(30)10-12-25)28(36)14-16-29(15-13-27(35)32-29)17-23-7-4-6-22-5-2-3-8-26(22)23/h2-12,18,20H,13-17,19H2,1H3,(H,32,35)
• InChIKey: COEOQPSLEGYCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.321847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0035663
• LogD (pH = 7.4): 4.0035973
• Log P: 4.0035977
• 摩尔折射率: 137.9808 cm^3
• 极化性: 54.25439 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.39
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8