4-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 818452
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(n(nc1)C)C)CNC1CC(=O)N(C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C19H26N4O2/c1-14-16(12-21-22(14)2)11-20-17-10-19(24)23(13-17)9-8-15-4-6-18(25-3)7-5-15/h4-7,12,17,20H,8-11,13H2,1-3H3
• InChIKey: NZGLPVKECFQGJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-{[(1,5-dimethylpyrazol-4-yl)methyl]amino}-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• 别名: 4-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-[2-(4-methoxyphenyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.271933
• LogD (pH = 7.4): 0.46165085
• Log P: 1.2581267
• 摩尔折射率: 109.2907 cm^3
• 极化性: 37.664158 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: 2.23
• LOG S: -2.61
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6