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

• ChemBase编号: 435765
• 分子式: C28H27FN4O2
• 平均质量: 470.5379832
• 单一同位素质量: 470.21180434
• SMILES: n1(ncc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2)c1ccc(cc1)F
• Canonical SMILES: O=C(NCc1cnn(c1)c1ccc(cc1)F)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H27FN4O2/c29-24-7-9-25(10-8-24)33-19-21(18-31-33)17-30-26(34)11-13-28(14-12-27(35)32-28)16-20-5-6-22-3-1-2-4-23(22)15-20/h1-10,15,18-19H,11-14,16-17H2,(H,30,34)(H,32,35)
• InChIKey: QBSNDWRABWIIQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.195358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7798903
• LogD (pH = 7.4): 3.7799213
• Log P: 3.7799218
• 摩尔折射率: 133.0841 cm^3
• 极化性: 52.4103 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 4.18
• LOG S: -5.49
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8