1-ethyl-5-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-3-(2-methylpropyl)-1H-pyrazole

• ChemBase编号: 430096
• 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)CC)C(=O)N1CC(C1)Oc1c(F)cccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC(C1)Oc1ccccc1F)CC(C)C
• InChI: InChI=1S/C19H24FN3O2/c1-4-23-17(10-14(21-23)9-13(2)3)19(24)22-11-15(12-22)25-18-8-6-5-7-16(18)20/h5-8,10,13,15H,4,9,11-12H2,1-3H3
• InChIKey: SDAZLCLJIJHOSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-3-(2-methylpropyl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-5-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-3-(2-methylpropyl)pyrazole
• 别名: 1-ethyl-5-{[3-(2-fluorophenoxy)-1-azetidinyl]carbonyl}-3-isobutyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2143161
• LogD (pH = 7.4): 3.2143939
• Log P: 3.2143948
• 摩尔折射率: 105.2971 cm^3
• 极化性: 35.619072 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: 1.87
• LOG S: -3.32
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6