N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 430551
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)C(CC1)C)CC(=O)N(Cc1cn(nc1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN(C(=O)CN1CCC(C1=O)C)C
• InChI: InChI=1S/C19H24N4O2/c1-14-5-4-6-17(9-14)23-12-16(10-20-23)11-21(3)18(24)13-22-8-7-15(2)19(22)25/h4-6,9-10,12,15H,7-8,11,13H2,1-3H3
• InChIKey: GQFJFZVXXYFTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)-N-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}acetamide
• 别名: N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 19.46451
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6291275
• LogD (pH = 7.4): 1.6291585
• Log P: 1.6291589
• 摩尔折射率: 97.4448 cm^3
• 极化性: 37.42633 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.96
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5