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

• ChemBase编号: 486086
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: c12c(nn(c1CCN(C(=O)c1c[nH]nc1)C2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1c[nH]nc1)CCC(C)C
• InChI: InChI=1S/C19H28N6O3/c1-13(2)4-8-25-16-5-7-24(19(27)14-10-21-22-11-14)12-15(16)17(23-25)18(26)20-6-9-28-3/h10-11,13H,4-9,12H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: DAOREMJZCQTYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(1H-pyrazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(1H-pyrazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(1H-pyrazol-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.963019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48301843
• LogD (pH = 7.4): 0.4818752
• Log P: 0.48305285
• 摩尔折射率: 118.4995 cm^3
• 极化性: 39.430157 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.03
• LOG S: -4.81
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6