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

• ChemBase编号: 863047
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)CC(C1)NCc1cn(nc1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NCc1cnn(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-21-12-15(11-20-21)10-19-16-9-18(23)22(13-16)8-7-14-3-5-17(24-2)6-4-14/h3-6,11-12,16,19H,7-10,13H2,1-2H3
• InChIKey: ZXDZDRFKZUJUOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4210179
• LogD (pH = 7.4): 0.31335795
• Log P: 1.0585655
• 摩尔折射率: 104.141 cm^3
• 极化性: 35.90202 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.14
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6