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

• ChemBase编号: 560961
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: c1(c(nn(c1)CCO)C)CN1C(CC1)c1ccc(cc1)F
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC1c1ccc(cc1)F)C
• InChI: InChI=1S/C16H20FN3O/c1-12-14(11-20(18-12)8-9-21)10-19-7-6-16(19)13-2-4-15(17)5-3-13/h2-5,11,16,21H,6-10H2,1H3
• InChIKey: YCIOYHJLAWKJOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.034334265
• LogD (pH = 7.4): 1.4128604
• Log P: 1.5991477
• 摩尔折射率: 91.7835 cm^3
• 极化性: 30.531717 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -0.95
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5