4-(4-{[3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 607668
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c([nH]nc1CO)CCN(C2)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C19H23N3O2/c1-19(2,24)9-7-14-3-5-15(6-4-14)11-22-10-8-17-16(12-22)18(13-23)21-20-17/h3-6,23-24H,8,10-13H2,1-2H3,(H,20,21)
• InChIKey: XYPCRJQVIQVYLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.113375
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.2369065
• LogD (pH = 7.4): 1.207489
• Log P: 1.3922559
• 摩尔折射率: 93.9967 cm^3
• 极化性: 35.982334 Å^3
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.39
• LOG S: -1.75
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 5