2-{[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: 624109
• 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)Cc1nc(c[nH]1)C)C(=O)N1CCCC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H28N6O/c1-17-13-24-21(25-17)16-27-12-9-20-19(15-27)22(23(30)28-10-5-6-11-28)26-29(20)14-18-7-3-2-4-8-18/h2-4,7-8,13H,5-6,9-12,14-16H2,1H3,(H,24,25)
• InChIKey: RCKAFZCHWSXKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[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: 2-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-methyl-1H-imidazole
• 别名: 1-benzyl-5-[(4-methyl-1H-imidazol-2-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: 14.010311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9961545
• LogD (pH = 7.4): 1.6746602
• Log P: 1.6983439
• 摩尔折射率: 128.9409 cm^3
• 极化性: 44.223495 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: 1.39
• LOG S: -4.53
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5