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

• ChemBase编号: 704798
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(c(n(nc1C)CC)C)CNC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: CCn1nc(c(c1C)CNC1CN(C(=O)C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C20H27FN4O/c1-4-25-15(3)19(14(2)23-25)12-22-18-11-20(26)24(13-18)10-9-16-5-7-17(21)8-6-16/h5-8,18,22H,4,9-13H2,1-3H3
• InChIKey: LBPQDOAGDKTQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• 别名: 4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-[2-(4-fluorophenyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5149101
• LogD (pH = 7.4): 1.2172717
• Log P: 2.046678
• 摩尔折射率: 112.384 cm^3
• 极化性: 38.408455 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: 3.03
• LOG S: -3.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6