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

• ChemBase编号: 741563
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: n1c([nH]c(n1)C)c1ccc(NCc2n(c(nc2)C)C)cc1
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)NCc1cnc(n1C)C
• InChI: InChI=1S/C15H18N6/c1-10-18-15(20-19-10)12-4-6-13(7-5-12)17-9-14-8-16-11(2)21(14)3/h4-8,17H,9H2,1-3H3,(H,18,19,20)
• InChIKey: WHNITBBQXZJVKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7055235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56810254
• LogD (pH = 7.4): 0.24543978
• Log P: 0.38768226
• 摩尔折射率: 95.7474 cm^3
• 极化性: 31.198893 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.83
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4