N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 315917
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c12c(nn(c1CCN(C2)Cc1c2nccnc2ccc1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1cccc2c1nccn2)CCC(C)C
• InChI: InChI=1S/C24H32N6O2/c1-17(2)7-13-30-21-8-12-29(15-18-5-4-6-20-22(18)26-10-9-25-20)16-19(21)23(28-30)24(31)27-11-14-32-3/h4-6,9-10,17H,7-8,11-16H2,1-3H3,(H,27,31)
• InChIKey: NEQMZAQGUNJNMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(quinoxalin-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-(3-methylbutyl)-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: 14.083222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4465438
• LogD (pH = 7.4): 1.9358345
• Log P: 2.1481059
• 摩尔折射率: 135.8754 cm^3
• 极化性: 48.720776 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.86
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7