3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 747308
• 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)NCC(=O)N2CCCC2)ccc1
• Canonical SMILES: O=C(N1CCCC1)CNC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C18H22N4O2/c1-13-10-14(2)22(20-13)16-7-5-6-15(11-16)18(24)19-12-17(23)21-8-3-4-9-21/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,19,24)
• InChIKey: QJKZQJOXYGQEKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]benzamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.12395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9871886
• LogD (pH = 7.4): 0.9884859
• Log P: 0.98850244
• 摩尔折射率: 93.3772 cm^3
• 极化性: 35.292305 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: 1.77
• LOG S: -3.09
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4