4-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 318235
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)CC(C1)NCc1c(nn(c1)CC=C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: C=CCn1nc(c(c1)CNC1CC(=O)N(C1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C23H26N4O/c1-3-11-27-15-20(17(2)25-27)13-24-21-12-23(28)26(16-21)14-19-9-6-8-18-7-4-5-10-22(18)19/h3-10,15,21,24H,1,11-14,16H2,2H3
• InChIKey: IBAUDENVAARDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-1-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27347168
• LogD (pH = 7.4): 2.0078506
• Log P: 2.7796721
• 摩尔折射率: 123.1272 cm^3
• 极化性: 44.376015 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: 3.66
• LOG S: -4.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7