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

• ChemBase编号: 254360
• 分子式: C14H18N4
• 平均质量: 242.31952
• 单一同位素质量: 242.1531466
• SMILES: c1(n2c(nn1)CCCCC2)c1cc(c(cc1)C)N
• Canonical SMILES: Nc1cc(ccc1C)c1nnc2n1CCCCC2
• InChI: InChI=1S/C14H18N4/c1-10-6-7-11(9-12(10)15)14-17-16-13-5-3-2-4-8-18(13)14/h6-7,9H,2-5,8,15H2,1H3
• InChIKey: VYMNFXLUICXQFP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09802151
• PubChem SID: 164310270
• PubChem CID: 17525401

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0618424
• LogD (pH = 7.4): 2.0664124
• Log P: 2.0664709
• 摩尔折射率: 85.5069 cm^3
• 极化性: 27.75813 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 171 - 173°C
• 疏水性(logP): 1.762

产品相关信息

• 纯度: 95%