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

• ChemBase编号: 403131
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: n1(nnnc1)c1c(NCc2n(c(nc2)C)C)cc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)NCc1cnc(n1C)C)n1cnnn1
• InChI: InChI=1S/C14H17N7O/c1-10-15-7-11(20(10)2)8-16-13-6-12(22-3)4-5-14(13)21-9-17-18-19-21/h4-7,9,16H,8H2,1-3H3
• InChIKey: SGDBKVVIFOYCJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.956528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7553155
• LogD (pH = 7.4): 0.06272696
• Log P: 0.19852203
• 摩尔折射率: 86.4322 cm^3
• 极化性: 31.101597 Å^3
• 极化表面积: 82.68 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: 1
• Log P: 1.13
• LOG S: -2.35
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 5