1-(3-fluorophenyl)-4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-pyrazole

• ChemBase编号: 675387
• 分子式: C19H17F2N3
• 平均质量: 325.3551864
• 单一同位素质量: 325.139054
• SMILES: n1(ncc(c1)CN1C(CC1)c1ccc(cc1)F)c1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C19H17F2N3/c20-16-6-4-15(5-7-16)19-8-9-23(19)12-14-11-22-24(13-14)18-3-1-2-17(21)10-18/h1-7,10-11,13,19H,8-9,12H2
• InChIKey: WABWMDURXXQJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-pyrazole
• IUPAC传统名: 1-(3-fluorophenyl)-4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyrazole
• 别名: 1-(3-fluorophenyl)-4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4949665
• LogD (pH = 7.4): 3.8260875
• Log P: 3.95854
• 摩尔折射率: 90.5744 cm^3
• 极化性: 34.458466 Å^3
• 极化表面积: 21.06 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: 2.93
• LOG S: -3.07
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4