4-chloro-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 577113
• 分子式: C18H20ClFN4O2
• 平均质量: 378.8284032
• 单一同位素质量: 378.1258818
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C18H20ClFN4O2/c1-11-16(19)17(23(2)22-11)18(26)21-14-9-15(25)24(10-14)8-7-12-3-5-13(20)6-4-12/h3-6,14H,7-10H2,1-2H3,(H,21,26)
• InChIKey: MCCFGCMXGALUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.447481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5302985
• LogD (pH = 7.4): 1.5303215
• Log P: 1.5303222
• 摩尔折射率: 107.8951 cm^3
• 极化性: 36.31964 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.06
• LOG S: -2.87
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5