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

• ChemBase编号: 379633
• 分子式: C24H24N6O
• 平均质量: 412.48696
• 单一同位素质量: 412.20115942
• SMILES: c12c(nn(c1CCN(C2)Cc1c2nccnc2ccc1)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccc2c1nccn2)C)NCc1ccccc1
• InChI: InChI=1S/C24H24N6O/c1-29-21-10-13-30(15-18-8-5-9-20-22(18)26-12-11-25-20)16-19(21)23(28-29)24(31)27-14-17-6-3-2-4-7-17/h2-9,11-12H,10,13-16H2,1H3,(H,27,31)
• InChIKey: JBUAXNKVFICJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-methyl-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-methyl-5-(quinoxalin-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-methyl-5-(5-quinoxalinylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57173586
• LogD (pH = 7.4): 2.0818417
• Log P: 2.3086362
• 摩尔折射率: 131.0223 cm^3
• 极化性: 46.583107 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.02
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5