1-methyl-3-(propan-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 670516
• 分子式: C15H17F3N4O
• 平均质量: 326.3168896
• 单一同位素质量: 326.13544584
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C15H17F3N4O/c1-9(2)11-7-12(22(3)21-11)14(23)20-13(15(16,17)18)10-5-4-6-19-8-10/h4-9,13H,1-3H3,(H,20,23)
• InChIKey: TXMZMPWHPUZLSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.318922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2308528
• LogD (pH = 7.4): 2.2911398
• Log P: 2.2919796
• 摩尔折射率: 90.1829 cm^3
• 极化性: 28.91322 Å^3
• 极化表面积: 59.81 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: 1.81
• LOG S: -1.82
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5