N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(1H-1,2,3,4-tetrazol-5-yloxy)aniline

• ChemBase编号: 830311
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: n1c([nH]nn1)Oc1ccc(NCc2n(c(nc2)C)C)cc1
• Canonical SMILES: Cn1c(CNc2ccc(cc2)Oc2nnn[nH]2)cnc1C
• InChI: InChI=1S/C13H15N7O/c1-9-14-7-11(20(9)2)8-15-10-3-5-12(6-4-10)21-13-16-18-19-17-13/h3-7,15H,8H2,1-2H3,(H,16,17,18,19)
• InChIKey: ASNFVRXXGCQVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(1H-1,2,3,4-tetrazol-5-yloxy)aniline
• IUPAC传统名: N-[(2,3-dimethylimidazol-4-yl)methyl]-4-(1H-1,2,3,4-tetrazol-5-yloxy)aniline
• 别名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(1H-tetrazol-5-yloxy)aniline

理论计算性质

JChem

• Acid pKa: 1.5376674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7941601
• LogD (pH = 7.4): -0.9881814
• Log P: -1.854571
• 摩尔折射率: 81.0088 cm^3
• 极化性: 28.681046 Å^3
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.64
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 5