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

• ChemBase编号: 458525
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(C#CC(O)(C)C)ccc1)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)C#CC(O)(C)C)CC1CC1)NCc1ccccn1
• InChI: InChI=1S/C29H31N5O3/c1-29(2,37)13-11-20-6-5-7-22(16-20)28(36)33-15-12-25-24(19-33)26(32-34(25)18-21-9-10-21)27(35)31-17-23-8-3-4-14-30-23/h3-8,14,16,21,37H,9-10,12,15,17-19H2,1-2H3,(H,31,35)
• InChIKey: QTGKTWHQNDMSRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.47032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3694527
• LogD (pH = 7.4): 2.3871903
• Log P: 2.387422
• 摩尔折射率: 150.7267 cm^3
• 极化性: 53.01625 Å^3
• 极化表面积: 100.35 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: 1.21
• LOG S: -8.26
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 8