3-{[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine

• ChemBase编号: 855625
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c12c([nH]nc1CCC(C)C)CCN(C2)Cc1cnccc1
• Canonical SMILES: CC(CCc1n[nH]c2c1CN(CC2)Cc1cccnc1)C
• InChI: InChI=1S/C17H24N4/c1-13(2)5-6-16-15-12-21(9-7-17(15)20-19-16)11-14-4-3-8-18-10-14/h3-4,8,10,13H,5-7,9,11-12H2,1-2H3,(H,19,20)
• InChIKey: CPQSMNLSMQDTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 3-{[3-(3-methylbutyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine
• 别名: 3-(3-methylbutyl)-5-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.773753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29104844
• LogD (pH = 7.4): 1.9980199
• Log P: 2.4648778
• 摩尔折射率: 87.0103 cm^3
• 极化性: 33.04619 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -1.24
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5