3-{[1-(isoquinolin-1-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 782677
• 分子式: C20H15N7O
• 平均质量: 369.3794
• 单一同位素质量: 369.13380814
• SMILES: n1(c(nc(n1)c1ccccc1)Cc1[nH]c(=O)[nH]n1)c1c2c(ccn1)cccc2
• Canonical SMILES: O=c1[nH]nc([nH]1)Cc1nc(nn1c1nccc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C20H15N7O/c28-20-22-16(24-25-20)12-17-23-18(14-7-2-1-3-8-14)26-27(17)19-15-9-5-4-6-13(15)10-11-21-19/h1-11H,12H2,(H2,22,24,25,28)
• InChIKey: MLJFGPGBYBAQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(isoquinolin-1-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[2-(isoquinolin-1-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-[(1-isoquinolin-1-yl-3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.485363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.437259
• LogD (pH = 7.4): 4.404807
• Log P: 4.437764
• 摩尔折射率: 114.9184 cm^3
• 极化性: 40.604416 Å^3
• 极化表面积: 97.09 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: 2
• Log P: 2.62
• LOG S: -4.13
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 4