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

• ChemBase编号: 782137
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C22H24FN3O/c1-16-20(22(27)26(24(16)2)19-7-4-3-5-8-19)15-25-14-6-9-21(25)17-10-12-18(23)13-11-17/h3-5,7-8,10-13,21H,6,9,14-15H2,1-2H3
• InChIKey: QBGPPYOCABFRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]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): 0.5714478
• LogD (pH = 7.4): 2.3348868
• Log P: 3.3752372
• 摩尔折射率: 106.3156 cm^3
• 极化性: 40.139896 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: 2.96
• LOG S: -4.39
• 极化表面积: 30.17 Å^2
• 可自由旋转的化学键: 4