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

• ChemBase编号: 501532
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC(c1c(C(F)(F)F)cccc1)O
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C17H20F3N3O2/c1-10(2)13-8-14(23(3)22-13)16(25)21-9-15(24)11-6-4-5-7-12(11)17(18,19)20/h4-8,10,15,24H,9H2,1-3H3,(H,21,25)
• InChIKey: MVNACTVTHLOZCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.776299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7422256
• LogD (pH = 7.4): 2.7423012
• Log P: 2.7423024
• 摩尔折射率: 99.1557 cm^3
• 极化性: 32.226524 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.23
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6