3-(3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butyl)-1H-indole

• ChemBase编号: 673166
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c12c([nH]nc2CC)CCN(C1)C(CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H26N4/c1-3-18-17-13-24(11-10-20(17)23-22-18)14(2)8-9-15-12-21-19-7-5-4-6-16(15)19/h4-7,12,14,21H,3,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: USNPGUCTGJHFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butyl)-1H-indole
• IUPAC传统名: 3-(3-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butyl)-1H-indole
• 别名: 3-ethyl-5-[3-(1H-indol-3-yl)-1-methylpropyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.791108
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1393077
• LogD (pH = 7.4): 2.914317
• Log P: 3.7549608
• 摩尔折射率: 100.2779 cm^3
• 极化性: 39.126003 Å^3
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.7
• LOG S: -3.71
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 5