N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)oxane-4-carboxamide

• ChemBase编号: 519747
• 分子式: C15H22F3N3O2
• 平均质量: 333.3492896
• 单一同位素质量: 333.16641162
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)C1CCOCC1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)C1CCOCC1
• InChI: InChI=1S/C15H22F3N3O2/c1-10(8-19-14(22)12-3-5-23-6-4-12)9-21-13(15(16,17)18)7-11(2)20-21/h7,10,12H,3-6,8-9H2,1-2H3,(H,19,22)
• InChIKey: ZLZZBCKPFKLFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)oxane-4-carboxamide
• IUPAC传统名: N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)oxane-4-carboxamide
• 别名: N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.970377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3121245
• LogD (pH = 7.4): 1.3124729
• Log P: 1.3124776
• 摩尔折射率: 90.8302 cm^3
• 极化性: 29.706953 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 1.37
• LOG S: -2.8
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6