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

• ChemBase编号: 376899
• 分子式: C15H20F3N5O
• 平均质量: 343.3474096
• 单一同位素质量: 343.16199495
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCn1nc(cc1C)C(F)(F)F
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C15H20F3N5O/c1-9(2)11-8-12(22(4)20-11)14(24)19-5-6-23-10(3)7-13(21-23)15(16,17)18/h7-9H,5-6H2,1-4H3,(H,19,24)
• InChIKey: OABBUXOENFITHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.411334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4630766
• LogD (pH = 7.4): 2.4631557
• Log P: 2.4631567
• 摩尔折射率: 106.3507 cm^3
• 极化性: 30.271736 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.64
• LOG S: -3.1
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6