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

• ChemBase编号: 653502
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: N1(C(=O)C(CC1)C)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CN1CCC(C1=O)C
• InChI: InChI=1S/C14H22N4O2/c1-11-4-7-18(14(11)20)10-13(19)16(2)6-5-12-8-15-17(3)9-12/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: ORYFDXYVHCNWIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.04
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.25366172
• LogD (pH = 7.4): -0.25356102
• Log P: -0.25355974
• 摩尔折射率: 87.7003 cm^3
• 极化性: 29.029835 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
• Acid pKa: 19.509502
• 质子受体: 3