1-ethyl-5-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-3-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 643875
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(C1)OCc1c(F)cccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC(C1)OCc1ccccc1F)C(C)C
• InChI: InChI=1S/C19H24FN3O2/c1-4-23-18(9-17(21-23)13(2)3)19(24)22-10-15(11-22)25-12-14-7-5-6-8-16(14)20/h5-9,13,15H,4,10-12H2,1-3H3
• InChIKey: IYEREIPOVCQXDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-3-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-5-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-3-isopropylpyrazole
• 别名: 1-ethyl-5-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-3-isopropyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0591726
• LogD (pH = 7.4): 3.0592406
• Log P: 3.0592413
• 摩尔折射率: 105.8259 cm^3
• 极化性: 35.62859 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