5-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 671704
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(C#CC(O)(C)C)ccc1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)C#CC(O)(C)C)CCC(C)C
• InChI: InChI=1S/C27H36N4O4/c1-19(2)10-15-31-23-11-14-30(18-22(23)24(29-31)25(32)28-13-16-35-5)26(33)21-8-6-7-20(17-21)9-12-27(3,4)34/h6-8,17,19,34H,10-11,13-16,18H2,1-5H3,(H,28,32)
• InChIKey: OMURQYZDSKFPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.520433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.582514
• LogD (pH = 7.4): 2.5825145
• Log P: 2.5825148
• 摩尔折射率: 146.3169 cm^3
• 极化性: 51.277306 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.82
• LOG S: -7.59
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 8