2-{1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 848140
• 分子式: C14H12ClF3N4O
• 平均质量: 344.7194896
• 单一同位素质量: 344.06517336
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C14H12ClF3N4O/c1-21-11(10(15)12(20-21)14(16,17)18)13(23)22-6-8(7-22)9-4-2-3-5-19-9/h2-5,8H,6-7H2,1H3
• InChIKey: YHANBWJXNLEJBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.059947
• LogD (pH = 7.4): 2.092488
• Log P: 2.0929203
• 摩尔折射率: 88.838 cm^3
• 极化性: 28.516634 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3