1,5-dimethyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 717352
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: c1(nn(c(c1)C)C)C(=O)NC1CC(=O)N(Cc2c(C(F)(F)F)cccc2)C1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C18H19F3N4O2/c1-11-7-15(23-24(11)2)17(27)22-13-8-16(26)25(10-13)9-12-5-3-4-6-14(12)18(19,20)21/h3-7,13H,8-10H2,1-2H3,(H,22,27)
• InChIKey: YUVKRRSNLGZPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1,5-dimethyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)pyrazole-3-carboxamide
• 别名: 1,5-dimethyl-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.342736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.906799
• LogD (pH = 7.4): 1.9068031
• Log P: 1.9068031
• 摩尔折射率: 104.4013 cm^3
• 极化性: 33.983868 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.76
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4