1-methyl-3-(propan-2-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 614240
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H20F3N3O/c1-11(2)14-10-15(23(3)22-14)16(24)21-8-7-12-5-4-6-13(9-12)17(18,19)20/h4-6,9-11H,7-8H2,1-3H3,(H,21,24)
• InChIKey: DLZCDXSQQNHZSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.429472
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6612215
• LogD (pH = 7.4): 3.6612976
• Log P: 3.6612985
• 摩尔折射率: 97.9482 cm^3
• 极化性: 31.53931 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.83
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6