4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 635917
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C21H22FN3O/c1-15-19(21(26)25(23(15)2)18-6-4-3-5-7-18)14-24-13-12-20(24)16-8-10-17(22)11-9-16/h3-11,20H,12-14H2,1-2H3
• InChIKey: HNIHUBVYMVZHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8536424
• LogD (pH = 7.4): 2.4963164
• Log P: 2.8578746
• 摩尔折射率: 101.671 cm^3
• 极化性: 38.29833 Å^3
• 极化表面积: 26.79 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: 2.26
• LOG S: -3.69
• 极化表面积: 30.17 Å^2
• 可自由旋转的化学键: 4