1-ethyl-5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-3-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 475687
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC1c1ccc(cc1)F)C(C)C
• InChI: InChI=1S/C18H22FN3O/c1-4-22-17(11-15(20-22)12(2)3)18(23)21-10-9-16(21)13-5-7-14(19)8-6-13/h5-8,11-12,16H,4,9-10H2,1-3H3
• InChIKey: QIFNCBSLJVQNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-3-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-3-isopropylpyrazole
• 别名: 1-ethyl-5-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-3-isopropyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1661084
• LogD (pH = 7.4): 3.1661758
• Log P: 3.1661766
• 摩尔折射率: 99.6478 cm^3
• 极化性: 33.07675 Å^3
• 极化表面积: 38.13 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: 1.64
• LOG S: -2.9
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4