1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]azetidin-3-ol

• ChemBase编号: 354291
• 分子式: C9H9ClF3N3O2
• 平均质量: 283.6348696
• 单一同位素质量: 283.03353888
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C9H9ClF3N3O2/c1-15-6(8(18)16-2-4(17)3-16)5(10)7(14-15)9(11,12)13/h4,17H,2-3H2,1H3
• InChIKey: XBJRVXUFDRJVAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.754477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.684983
• LogD (pH = 7.4): 0.684983
• Log P: 0.684983
• 摩尔折射率: 68.1107 cm^3
• 极化性: 20.770088 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.59
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2