8-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-2-(thiophen-2-yl)quinoline

• ChemBase编号: 406907
• 分子式: C21H20N4S
• 平均质量: 360.4753
• 单一同位素质量: 360.14086766
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1Cc2c(n[nH]c2)CC1)c1sccc1
• Canonical SMILES: Cc1cccc2c1nc(c1cccs1)c(c2)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C21H20N4S/c1-14-4-2-5-15-10-16(21(23-20(14)15)19-6-3-9-26-19)12-25-8-7-18-17(13-25)11-22-24-18/h2-6,9-11H,7-8,12-13H2,1H3,(H,22,24)
• InChIKey: SNSFGDQNMLRKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-2-(thiophen-2-yl)quinoline
• IUPAC传统名: 8-methyl-3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-2-(thiophen-2-yl)quinoline
• 别名: 8-methyl-3-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)-2-(2-thienyl)quinoline

理论计算性质

JChem

• Acid pKa: 14.784007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5033827
• LogD (pH = 7.4): 4.1407223
• Log P: 4.4943113
• 摩尔折射率: 106.2491 cm^3
• 极化性: 42.872795 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.57
• LOG S: -3.87
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3