N-benzyl-1-methyl-5-[(1-methyl-1H-indol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 597232
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(c2c1cccc2)C)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cn(c2c1cccc2)C)C)NCc1ccccc1
• InChI: InChI=1S/C25H27N5O/c1-28-15-19(20-10-6-7-11-22(20)28)16-30-13-12-23-21(17-30)24(27-29(23)2)25(31)26-14-18-8-4-3-5-9-18/h3-11,15H,12-14,16-17H2,1-2H3,(H,26,31)
• InChIKey: FZFKDWVPMDBZGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-methyl-5-[(1-methyl-1H-indol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-methyl-5-[(1-methylindol-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-methyl-5-[(1-methyl-1H-indol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1154374
• LogD (pH = 7.4): 2.823259
• Log P: 3.3052418
• 摩尔折射率: 135.6131 cm^3
• 极化性: 47.83537 Å^3
• 极化表面积: 55.09 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: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -6.18
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 5