1-cyclopentyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 565720
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CC(C(=O)N(CCCc2cn(nc2)C)C)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C18H28N4O2/c1-20(9-5-6-14-11-19-21(2)12-14)18(24)15-10-17(23)22(13-15)16-7-3-4-8-16/h11-12,15-16H,3-10,13H2,1-2H3
• InChIKey: NOUCUNWTURLFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.90328896
• LogD (pH = 7.4): 0.90339184
• Log P: 0.90339315
• 摩尔折射率: 104.1413 cm^3
• 极化性: 35.65217 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: 0.55
• LOG S: -2.09
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6