5-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-methyl-1H-imidazole

• ChemBase编号: 541770
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1c(nc[nH]1)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1[nH]cnc1C)Cc1ccccc1)N1CCCC1
• InChI: InChI=1S/C23H28N6O/c1-17-20(25-16-24-17)15-27-12-9-21-19(14-27)22(23(30)28-10-5-6-11-28)26-29(21)13-18-7-3-2-4-8-18/h2-4,7-8,16H,5-6,9-15H2,1H3,(H,24,25)
• InChIKey: KBFKKUISDVIHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-methyl-1H-imidazole
• IUPAC传统名: 4-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-methyl-3H-imidazole
• 别名: 1-benzyl-5-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.055409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37861925
• LogD (pH = 7.4): 1.4683669
• Log P: 1.5451785
• 摩尔折射率: 129.4914 cm^3
• 极化性: 44.222824 Å^3
• 极化表面积: 70.05 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: 1.34
• LOG S: -4.41
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5