N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 401696
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C26H32N4O2/c1-4-30-19(3)23(18(2)29-30)17-27-24(31)11-13-26(14-12-25(32)28-26)16-20-9-10-21-7-5-6-8-22(21)15-20/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: UBVYXRACSFUPIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.258046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6650555
• LogD (pH = 7.4): 2.6669762
• Log P: 2.6670008
• 摩尔折射率: 137.8992 cm^3
• 极化性: 49.62713 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: 2.87
• LOG S: -4.65
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7