4-methoxy-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}aniline

• ChemBase编号: 229725
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n12c(nnc1CCCCC2)CNc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H20N4O/c1-20-13-8-6-12(7-9-13)16-11-15-18-17-14-5-3-2-4-10-19(14)15/h6-9,16H,2-5,10-11H2,1H3
• InChIKey: AWKXJCLYDTZUDN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02708789
• PubChem SID: 164285635
• PubChem CID: 2311140

理论计算性质

• Acid pKa: 19.978941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4613842
• LogD (pH = 7.4): 1.4698428
• Log P: 1.4699516
• 摩尔折射率: 81.2603 cm^3
• 极化性: 29.674656 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%