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

• ChemBase编号: 361817
• 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(NCc2c(n(nc2)C)C)cc1
• Canonical SMILES: Cn1ncc(c1C)CNc1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C15H18N6/c1-10-13(9-17-21(10)3)8-16-14-6-4-12(5-7-14)15-18-11(2)19-20-15/h4-7,9,16H,8H2,1-3H3,(H,18,19,20)
• InChIKey: SWLLSWMXYQVGLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.696869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86340964
• LogD (pH = 7.4): 0.86659414
• Log P: 0.8668317
• 摩尔折射率: 107.6308 cm^3
• 极化性: 31.19088 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: 0.89
• LOG S: -2.02
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4