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

• ChemBase编号: 523378
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)CC(C1)NCc1cn(nc1)CC)CCc1ccccc1
• Canonical SMILES: CCn1ncc(c1)CNC1CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-2-22-13-16(12-20-22)11-19-17-10-18(23)21(14-17)9-8-15-6-4-3-5-7-15/h3-7,12-13,17,19H,2,8-11,14H2,1H3
• InChIKey: ONLDYUANWNOMHN-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-phenylethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{[(1-ethylpyrazol-4-yl)methyl]amino}-1-(2-phenylethyl)pyrrolidin-2-one
• 别名: 4-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}-1-(2-phenylethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.904759
• LogD (pH = 7.4): 0.8295993
• Log P: 1.5730447
• 摩尔折射率: 102.4264 cm^3
• 极化性: 35.22677 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: 2.45
• LOG S: -2.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6