2-methyl-4-(5-{[3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)but-3-yn-2-ol

• ChemBase编号: 354701
• 分子式: C23H25N3OS
• 平均质量: 391.5291
• 单一同位素质量: 391.17183344
• SMILES: c12c(n[nH]c1CCN(C2)Cc1sc(C#CC(O)(C)C)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C23H25N3OS/c1-16-4-6-17(7-5-16)22-20-15-26(13-11-21(20)24-25-22)14-19-9-8-18(28-19)10-12-23(2,3)27/h4-9,27H,11,13-15H2,1-3H3,(H,24,25)
• InChIKey: ZXZDAMLPHMJJDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.582236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3545182
• LogD (pH = 7.4): 4.0939727
• Log P: 4.6699514
• 摩尔折射率: 114.1824 cm^3
• 极化性: 44.91605 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.89
• LOG S: -4.37
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5