N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide

• ChemBase编号: 720677
• 分子式: C14H21F4N3O2
• 平均质量: 339.3290528
• 单一同位素质量: 339.15698981
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)COCC(C(F)F)(F)F
• Canonical SMILES: CCC(n1ncc(c1NC(=O)COCC(C(F)F)(F)F)C)CC
• InChI: InChI=1S/C14H21F4N3O2/c1-4-10(5-2)21-12(9(3)6-19-21)20-11(22)7-23-8-14(17,18)13(15)16/h6,10,13H,4-5,7-8H2,1-3H3,(H,20,22)
• InChIKey: YXYKMTMQPWIQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.368064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.052754
• LogD (pH = 7.4): 3.052812
• Log P: 3.0528133
• 摩尔折射率: 88.0161 cm^3
• 极化性: 28.397774 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.33
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8