2-methyl-N-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}aniline

• ChemBase编号: 528732
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(c(nc(n1)CC(C)C)CNc1c(C)cccc1)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CNc1ccccc1C)c1ccccn1)C
• InChI: InChI=1S/C19H23N5/c1-14(2)12-17-22-19(13-21-16-9-5-4-8-15(16)3)24(23-17)18-10-6-7-11-20-18/h4-11,14,21H,12-13H2,1-3H3
• InChIKey: WFJHWNIQJKOQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}aniline
• IUPAC传统名: 2-methyl-N-{[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}aniline
• 别名: N-[(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-methylaniline

理论计算性质

JChem

• Acid pKa: 18.567806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5544252
• LogD (pH = 7.4): 4.5551176
• Log P: 4.555126
• 摩尔折射率: 99.3259 cm^3
• 极化性: 36.58805 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.51
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6