3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)benzamide

• ChemBase编号: 720018
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NC2CC(=O)N(C2)CC)ccc1
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C18H22N4O2/c1-4-21-11-15(10-17(21)23)19-18(24)14-6-5-7-16(9-14)22-13(3)8-12(2)20-22/h5-9,15H,4,10-11H2,1-3H3,(H,19,24)
• InChIKey: VZNLJAIELMLQOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)benzamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.24055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0634538
• LogD (pH = 7.4): 1.0647513
• Log P: 1.0647678
• 摩尔折射率: 92.9854 cm^3
• 极化性: 35.292336 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.09
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4