N-{2-[3-(2-methylpropyl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 728334
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(nc(n1)CC(C)C)CCNC(=O)C)c1c2ncccc2ccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCNC(=O)C)c1cccc2c1nccc2)C
• InChI: InChI=1S/C19H23N5O/c1-13(2)12-17-22-18(9-11-20-14(3)25)24(23-17)16-8-4-6-15-7-5-10-21-19(15)16/h4-8,10,13H,9,11-12H2,1-3H3,(H,20,25)
• InChIKey: CWOOLUQZIOWXMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-methylpropyl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[5-(2-methylpropyl)-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: N-[2-(3-isobutyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.725645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7324114
• LogD (pH = 7.4): 2.734696
• Log P: 2.734725
• 摩尔折射率: 97.8596 cm^3
• 极化性: 39.01948 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.38
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6