5-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole

• ChemBase编号: 715854
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(C1)OCc1c(F)cccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CC(C1)OCc1ccccc1F)C)C
• InChI: InChI=1S/C19H24FN3O2/c1-13(2)8-15-9-18(22(3)21-15)19(24)23-10-16(11-23)25-12-14-6-4-5-7-17(14)20/h4-7,9,13,16H,8,10-12H2,1-3H3
• InChIKey: KHVGKBQQUGUGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole
• IUPAC传统名: 5-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-1-methyl-3-(2-methylpropyl)pyrazole
• 别名: 5-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-3-isobutyl-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.890951
• LogD (pH = 7.4): 2.891034
• Log P: 2.8910348
• 摩尔折射率: 105.6524 cm^3
• 极化性: 35.628994 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.15
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6