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

• ChemBase编号: 229724
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: n12c(nnc1CCCCC2)CNc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H20N4/c1-12-6-8-13(9-7-12)16-11-15-18-17-14-5-3-2-4-10-19(14)15/h6-9,16H,2-5,10-11H2,1H3
• InChIKey: OPHPDLOQUPTISP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02699396
• PubChem SID: 164285634
• PubChem CID: 2310793

理论计算性质

• Acid pKa: 19.284292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.13862
• LogD (pH = 7.4): 2.1410136
• Log P: 2.1410444
• 摩尔折射率: 79.8383 cm^3
• 极化性: 28.921234 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%