1-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indole

• ChemBase编号: 443436
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3)CC2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C16H16N4O/c1-19-10-13(12-4-2-3-5-15(12)19)16(21)20-7-6-14-11(9-20)8-17-18-14/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)
• InChIKey: WRLYSWVJPNRQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indole
• IUPAC传统名: 1-methyl-3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}indole
• 别名: 5-[(1-methyl-1H-indol-3-yl)carbonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643558
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.691991
• LogD (pH = 7.4): 1.6920444
• Log P: 1.6920453
• 摩尔折射率: 81.9448 cm^3
• 极化性: 31.325348 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.88
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 1