2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-3-methylquinoxaline

• ChemBase编号: 517177
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(nc(cc1C)C)C1CN(Cc2nc3c(nc2C)cccc3)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C19H23N5/c1-13-10-14(2)24(22-13)16-8-9-23(11-16)12-19-15(3)20-17-6-4-5-7-18(17)21-19/h4-7,10,16H,8-9,11-12H2,1-3H3
• InChIKey: ILGOOLRUAUPAHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-3-methylquinoxaline
• IUPAC传统名: 2-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-3-methylquinoxaline
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-3-methylquinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08215383
• LogD (pH = 7.4): 1.5770333
• Log P: 1.9620315
• 摩尔折射率: 105.3626 cm^3
• 极化性: 37.696095 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.52
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3