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

• ChemBase编号: 781517
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(c(n(nc1)C)C)CNC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C18H23FN4O/c1-13-15(11-21-22(13)2)10-20-17-9-18(24)23(12-17)8-7-14-3-5-16(19)6-4-14/h3-6,11,17,20H,7-10,12H2,1-2H3
• InChIKey: KFFHWSAUBBALLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-{[(1,5-dimethylpyrazol-4-yl)methyl]amino}-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• 别名: 4-{[(1,5-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): -0.9715597
• LogD (pH = 7.4): 0.76202404
• Log P: 1.5584999
• 摩尔折射率: 103.0439 cm^3
• 极化性: 34.81233 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6