4-{[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 532102
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(C(=O)CC(C1)NCc1c(n(nc1)CC)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCn1ncc(c1C)CNC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H26N4O/c1-3-26-16(2)19(13-24-26)12-23-20-11-22(27)25(15-20)14-18-9-6-8-17-7-4-5-10-21(17)18/h4-10,13,20,23H,3,11-12,14-15H2,1-2H3
• InChIKey: WWUKRTILEDZJGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{[(1-ethyl-5-methylpyrazol-4-yl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[(1-ethyl-5-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): -0.05455702
• LogD (pH = 7.4): 1.6791081
• Log P: 2.4734216
• 摩尔折射率: 119.2713 cm^3
• 极化性: 42.683826 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5