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

• ChemBase编号: 826230
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1(nc(cc1C)C)C1CN(Cc2nc3c(cc2)cccc3)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H22N4/c1-14-11-15(2)23(21-14)18-9-10-22(13-18)12-17-8-7-16-5-3-4-6-19(16)20-17/h3-8,11,18H,9-10,12-13H2,1-2H3
• InChIKey: FCOYAFLDMBRDJL-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}quinoline
• IUPAC传统名: 2-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}quinoline
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47237453
• LogD (pH = 7.4): 2.1809537
• Log P: 2.6624835
• 摩尔折射率: 103.3 cm^3
• 极化性: 36.849083 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.58
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3