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

• ChemBase编号: 653022
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: N1(C(=O)CC(C1)NCc1c(n(nc1)CC)C)Cc1cc(F)ccc1
• Canonical SMILES: CCn1ncc(c1C)CNC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O/c1-3-23-13(2)15(10-21-23)9-20-17-8-18(24)22(12-17)11-14-5-4-6-16(19)7-14/h4-7,10,17,20H,3,8-9,11-12H2,1-2H3
• InChIKey: ISGKRDNCTBNIFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90133196
• LogD (pH = 7.4): 0.8323332
• Log P: 1.6266468
• 摩尔折射率: 103.0375 cm^3
• 极化性: 34.810143 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: 2.39
• LOG S: -3.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5