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

• ChemBase编号: 766764
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(C(=O)CC(C1)NCc1cn(nc1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCn1ncc(c1)CNC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H24N4O/c1-2-25-13-16(12-23-25)11-22-19-10-21(26)24(15-19)14-18-8-5-7-17-6-3-4-9-20(17)18/h3-9,12-13,19,22H,2,10-11,14-15H2,1H3
• InChIKey: MXVPFHRTBVIYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{[(1-ethylpyrazol-4-yl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[(1-ethyl-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): -0.20347911
• LogD (pH = 7.4): 1.5308744
• Log P: 2.2738602
• 摩尔折射率: 114.1216 cm^3
• 极化性: 40.9192 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: 3.2
• LOG S: -3.3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5