2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methylacetamide

• ChemBase编号: 427746
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(nc(c1)C)C)CN(C(=O)CN1C(=O)CC(C1)Cc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1cc(nn1C)C)C)CN1CC(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-15-9-18(23(3)21-15)13-22(2)20(26)14-24-12-17(11-19(24)25)10-16-7-5-4-6-8-16/h4-9,17H,10-14H2,1-3H3
• InChIKey: IQGXTABPMHBMOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.45191
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.90866315
• LogD (pH = 7.4): 0.9094989
• Log P: 0.90950954
• 摩尔折射率: 112.0074 cm^3
• 极化性: 38.514412 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.75
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6