2-[5-(1-methylazepan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 712244
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(nc(n1)CC(=O)N)C1N(C)CCCCC1)c1c2ncccc2ccc1
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1cccc2c1nccc2)C1CCCCCN1C
• InChI: InChI=1S/C20H24N6O/c1-25-12-4-2-3-9-16(25)20-23-18(13-17(21)27)24-26(20)15-10-5-7-14-8-6-11-22-19(14)15/h5-8,10-11,16H,2-4,9,12-13H2,1H3,(H2,21,27)
• InChIKey: DFTGYORPOXJTSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-methylazepan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(1-methylazepan-2-yl)-1-(quinolin-8-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(1-methylazepan-2-yl)-1-quinolin-8-yl-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.02323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4508972
• LogD (pH = 7.4): 2.122704
• Log P: 2.520124
• 摩尔折射率: 104.6638 cm^3
• 极化性: 41.730774 Å^3
• 极化表面积: 89.93 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: 1.63
• LOG S: -3.25
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4