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

• ChemBase编号: 494244
• 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)NCc1cn(nc1)CC)CCc1ccc(F)cc1
• Canonical SMILES: CCn1ncc(c1)CNC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c1-2-23-12-15(11-21-23)10-20-17-9-18(24)22(13-17)8-7-14-3-5-16(19)6-4-14/h3-6,11-12,17,20H,2,7-10,13H2,1H3
• InChIKey: LCNMCVAKQKXETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-{[(1-ethylpyrazol-4-yl)methyl]amino}-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• 别名: 4-{[(1-ethyl-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): -0.76205707
• LogD (pH = 7.4): 0.97230124
• Log P: 1.7157466
• 摩尔折射率: 102.6428 cm^3
• 极化性: 34.889378 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: 2.59
• LOG S: -3.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6