5-chloro-3-ethyl-4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase编号: 570616
• 分子式: C16H19ClFN3
• 平均质量: 307.7935632
• 单一同位素质量: 307.12515352
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(CC1)c1ccc(cc1)F
• Canonical SMILES: CCc1nn(c(c1CN1CCC1c1ccc(cc1)F)Cl)C
• InChI: InChI=1S/C16H19ClFN3/c1-3-14-13(16(17)20(2)19-14)10-21-9-8-15(21)11-4-6-12(18)7-5-11/h4-7,15H,3,8-10H2,1-2H3
• InChIKey: LRJGONZBRJJSTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-ethyl-4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 5-chloro-3-ethyl-4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1-methylpyrazole
• 别名: 5-chloro-3-ethyl-4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.285268
• LogD (pH = 7.4): 3.2593617
• Log P: 3.308841
• 摩尔折射率: 94.924 cm^3
• 极化性: 31.82289 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.84
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4