3-{[3-(2-methylpropyl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 446316
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1(c(nc(n1)CC(C)C)Cc1[nH]c(=O)[nH]n1)c1c2ncccc2ccc1
• Canonical SMILES: CC(Cc1nn(c(n1)Cc1n[nH]c(=O)[nH]1)c1cccc2c1nccc2)C
• InChI: InChI=1S/C18H19N7O/c1-11(2)9-15-20-16(10-14-21-18(26)23-22-14)25(24-15)13-7-3-5-12-6-4-8-19-17(12)13/h3-8,11H,9-10H2,1-2H3,(H2,21,22,23,26)
• InChIKey: HAWBMFHZRIXOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-methylpropyl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[5-(2-methylpropyl)-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-[(3-isobutyl-1-quinolin-8-yl-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: 8.485402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7295702
• LogD (pH = 7.4): 3.69932
• Log P: 3.7323027
• 摩尔折射率: 97.2227 cm^3
• 极化性: 38.291134 Å^3
• 极化表面积: 97.09 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: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.81
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 5