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

• ChemBase编号: 442277
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: n1(nc(cc1C)C)CCNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)NCCn1nc(cc1C)C
• InChI: InChI=1S/C25H30N4O2/c1-18-15-19(2)29(28-18)14-13-26-23(30)9-11-25(12-10-24(31)27-25)17-20-7-8-21-5-3-4-6-22(21)16-20/h3-8,15-16H,9-14,17H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: LYEVLSDSBYZNRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1758585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3844612
• LogD (pH = 7.4): 2.387403
• Log P: 2.3874407
• 摩尔折射率: 132.627 cm^3
• 极化性: 47.86809 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: 2.94
• LOG S: -4.58
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8