2-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 389831
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1ncc[nH]1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ncc[nH]1)Cc1ccccc1)N1CCCC1
• InChI: InChI=1S/C22H26N6O/c29-22(27-11-4-5-12-27)21-18-15-26(16-20-23-9-10-24-20)13-8-19(18)28(25-21)14-17-6-2-1-3-7-17/h1-3,6-7,9-10H,4-5,8,11-16H2,(H,23,24)
• InChIKey: OQCVFLPSVOJKTF-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}-1H-imidazole
• IUPAC传统名: 2-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-imidazole
• 别名: 1-benzyl-5-(1H-imidazol-2-ylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.618196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8906981
• LogD (pH = 7.4): 1.5386814
• Log P: 1.5669737
• 摩尔折射率: 124.3494 cm^3
• 极化性: 42.458706 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: 1.12
• LOG S: -3.94
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5