4-[({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1-cyclopropylpyrrolidin-2-one

• ChemBase编号: 579732
• 分子式: C24H24ClFN4O
• 平均质量: 438.9249632
• 单一同位素质量: 438.16226731
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCC1CN(C(=O)C1)C1CC1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCC1CN(C(=O)C1)C1CC1
• InChI: InChI=1S/C24H24ClFN4O/c25-22-4-2-1-3-21(22)24-17(15-30(28-24)20-7-5-18(26)6-8-20)13-27-12-16-11-23(31)29(14-16)19-9-10-19/h1-8,15-16,19,27H,9-14H2
• InChIKey: HNSRFGDBHMEROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1-cyclopropylpyrrolidin-2-one
• IUPAC传统名: 4-[({[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}amino)methyl]-1-cyclopropylpyrrolidin-2-one
• 别名: 4-[({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1-cyclopropyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79813814
• LogD (pH = 7.4): 1.7357261
• Log P: 3.9952948
• 摩尔折射率: 119.8591 cm^3
• 极化性: 47.72641 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7