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

• ChemBase编号: 573769
• 分子式: C20H20FN3
• 平均质量: 321.3913032
• 单一同位素质量: 321.16412588
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H20FN3/c21-19-7-5-18(6-8-19)20-9-12-23(20)14-16-3-1-4-17(13-16)15-24-11-2-10-22-24/h1-8,10-11,13,20H,9,12,14-15H2
• InChIKey: BNAFGOVYBNXKHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7720224
• LogD (pH = 7.4): 3.4547374
• Log P: 3.8823526
• 摩尔折射率: 105.5123 cm^3
• 极化性: 35.892742 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.71
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5