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

• ChemBase编号: 859369
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(C#CC(O)(C)C)ccc1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C21H25N3O2/c1-14(2)19-17-13-24(11-9-18(17)22-23-19)20(25)16-7-5-6-15(12-16)8-10-21(3,4)26/h5-7,12,14,26H,9,11,13H2,1-4H3,(H,22,23)
• InChIKey: QRYWDYOOKPQWMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.63276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8091352
• LogD (pH = 7.4): 2.8096154
• Log P: 2.8096218
• 摩尔折射率: 101.825 cm^3
• 极化性: 38.514545 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.19
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4