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

• ChemBase编号: 558463
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H22FN3/c1-17(2,3)16-10-14(19-20-16)11-21-9-8-15(21)12-4-6-13(18)7-5-12/h4-7,10,15H,8-9,11H2,1-3H3,(H,19,20)
• InChIKey: LOZHGNULRUMLQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-pyrazole
• IUPAC传统名: 3-tert-butyl-5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-2H-pyrazole
• 别名: 5-tert-butyl-3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.914827
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.913873
• LogD (pH = 7.4): 3.561233
• Log P: 3.5807328
• 摩尔折射率: 83.7049 cm^3
• 极化性: 31.822048 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: 2.76
• LOG S: -2.65
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4