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

• ChemBase编号: 670563
• 分子式: C19H17F2N3
• 平均质量: 325.3551864
• 单一同位素质量: 325.139054
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C19H17F2N3/c20-16-5-1-13(2-6-16)18-9-10-24(18)12-15-11-22-23-19(15)14-3-7-17(21)8-4-14/h1-8,11,18H,9-10,12H2,(H,22,23)
• InChIKey: NPTQMTIQEHHWGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501177
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.22579
• LogD (pH = 7.4): 3.8601205
• Log P: 4.209981
• 摩尔折射率: 90.6643 cm^3
• 极化性: 35.12989 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 2.92
• LOG S: -3.06
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4