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

• ChemBase编号: 708606
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)CN1C(=O)CCC1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)CN1CCCC1=O
• InChI: InChI=1S/C14H20N4O2/c1-16-8-11(7-15-16)9-18(12-4-5-12)14(20)10-17-6-2-3-13(17)19/h7-8,12H,2-6,9-10H2,1H3
• InChIKey: YSDGPWGHTWMGEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.397001
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.619723
• LogD (pH = 7.4): -0.6196437
• Log P: -0.6196427
• 摩尔折射率: 85.582 cm^3
• 极化性: 28.311037 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: -1.03
• LOG S: -1.65
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5