4-(hydroxymethyl)-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]azepan-4-ol

• ChemBase编号: 864162
• 分子式: C13H18F3N3O3
• 平均质量: 321.2955296
• 单一同位素质量: 321.13002611
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3O3/c1-18-9(7-10(17-18)13(14,15)16)11(21)19-5-2-3-12(22,8-20)4-6-19/h7,20,22H,2-6,8H2,1H3
• InChIKey: UHQMJENXJXLKJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.048112996
• LogD (pH = 7.4): -0.048112966
• Log P: -0.048112806
• 摩尔折射率: 83.8632 cm^3
• 极化性: 26.568731 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.32
• LOG S: -1.73
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3