2-chloro-N-(3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)acetamide

• ChemBase编号: 252767
• 分子式: C15H17ClN4O
• 平均质量: 304.77468
• 单一同位素质量: 304.10908886
• SMILES: c1(n2c(nn1)CCCCC2)c1cc(NC(=O)CCl)ccc1
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C15H17ClN4O/c16-10-14(21)17-12-6-4-5-11(9-12)15-19-18-13-7-2-1-3-8-20(13)15/h4-6,9H,1-3,7-8,10H2,(H,17,21)
• InChIKey: FFXHIWKGSNSWNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)acetamide
• IUPAC传统名: 2-chloro-N-(3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)acetamide
• 别名: 2-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

登记号

• MDL号: MFCD08691123
• PubChem SID: 164308677
• PubChem CID: 16227409

理论计算性质

• Acid pKa: 13.211068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1562455
• LogD (pH = 7.4): 2.1570191
• Log P: 2.1570296
• 摩尔折射率: 95.3815 cm^3
• 极化性: 31.562746 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.15

产品相关信息

• 纯度: 95%