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

• ChemBase编号: 624473
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(c(nn(c1)CCC)C)CNC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: CCCn1nc(c(c1)CNC1CC(=O)N(C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN4O/c1-3-8-24-12-16(14(2)22-24)10-21-18-9-19(25)23(13-18)11-15-4-6-17(20)7-5-15/h4-7,12,18,21H,3,8-11,13H2,1-2H3
• InChIKey: ZQZWUDZTIHKUEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-{[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-{[(3-methyl-1-propylpyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(4-fluorobenzyl)-4-{[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4274675
• LogD (pH = 7.4): 1.3068836
• Log P: 2.080978
• 摩尔折射率: 107.0033 cm^3
• 极化性: 36.64596 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: 2.92
• LOG S: -3.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5