2-methoxy-5-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase编号: 121045
• 分子式: C9H11N5O
• 平均质量: 205.21654
• 单一同位素质量: 205.09636
• SMILES: n1(nnnc1)c1cc(c(cc1C)N)OC
• Canonical SMILES: COc1cc(c(cc1N)C)n1cnnn1
• InChI: InChI=1S/C9H11N5O/c1-6-3-7(10)9(15-2)4-8(6)14-5-11-12-13-14/h3-5H,10H2,1-2H3
• InChIKey: DCBXRVDIYPUWDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC传统名: 2-methoxy-5-methyl-4-(1,2,3,4-tetrazol-1-yl)aniline
• 别名: 2-methoxy-5-methyl-4-(1H-tetrazol-1-yl)aniline

登记号

• PubChem SID: 162215398
• PubChem CID: 53214358

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4932011
• LogD (pH = 7.4): 0.5369073
• Log P: 0.5374943
• 摩尔折射率: 59.1977 cm^3
• 极化性: 21.091337 Å^3
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true