2-methyl-4-{5-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]furan-2-yl}but-3-yn-2-ol

• ChemBase编号: 697953
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: n1(c(nc(n1)C)c1oc(C#CC(O)(C)C)cc1)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nn(c(n1)c1ccc(o1)C#CC(O)(C)C)c1cccc2c1nccc2
• InChI: InChI=1S/C21H18N4O2/c1-14-23-20(18-10-9-16(27-18)11-12-21(2,3)26)25(24-14)17-8-4-6-15-7-5-13-22-19(15)17/h4-10,13,26H,1-3H3
• InChIKey: MGOSWXGOUOKWPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{5-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]furan-2-yl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{5-[5-methyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]furan-2-yl}but-3-yn-2-ol
• 别名: 2-methyl-4-[5-(3-methyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)-2-furyl]but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.586662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1671658
• LogD (pH = 7.4): 3.1693408
• Log P: 3.169369
• 摩尔折射率: 111.0143 cm^3
• 极化性: 40.796 Å^3
• 极化表面积: 76.97 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.3
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 4