2-methyl-4-{5-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]furan-2-yl}but-3-yn-2-ol

• ChemBase编号: 755079
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(n[nH]c2CCN(C(=O)c2oc(C#CC(O)(C)C)cc2)C1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C19H23N3O3/c1-12(2)17-14-11-22(10-8-15(14)20-21-17)18(23)16-6-5-13(25-16)7-9-19(3,4)24/h5-6,12,24H,8,10-11H2,1-4H3,(H,20,21)
• InChIKey: ZIUCRZJLEBHWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{5-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]furan-2-yl}but-3-yn-2-ol
• IUPAC传统名: 4-(5-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}furan-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-{5-[(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-2-furyl}-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.5230465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.789383
• LogD (pH = 7.4): 1.789863
• Log P: 1.7898695
• 摩尔折射率: 94.0934 cm^3
• 极化性: 35.42396 Å^3
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.41
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 4