3-cyclohexyl-4-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-1H-pyrazole

• ChemBase编号: 343666
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(C(=O)N2CC(C2)OCc2c(F)cccc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C20H24FN3O2/c21-18-9-5-4-8-15(18)13-26-16-11-24(12-16)20(25)17-10-22-23-19(17)14-6-2-1-3-7-14/h4-5,8-10,14,16H,1-3,6-7,11-13H2,(H,22,23)
• InChIKey: ZTEOJIKEJLHOHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-4-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-1H-pyrazole
• IUPAC传统名: 3-cyclohexyl-4-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-1H-pyrazole
• 别名: 3-cyclohexyl-4-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 11.1740675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5286257
• LogD (pH = 7.4): 3.5286624
• Log P: 3.5287364
• 摩尔折射率: 97.9846 cm^3
• 极化性: 36.821358 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.45
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5