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

• ChemBase编号: 832404
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: n1c([nH]c(n1)C)c1ccc(NCc2cc(ccc2)C)cc1
• Canonical SMILES: Cc1cccc(c1)CNc1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C17H18N4/c1-12-4-3-5-14(10-12)11-18-16-8-6-15(7-9-16)17-19-13(2)20-21-17/h3-10,18H,11H2,1-2H3,(H,19,20,21)
• InChIKey: BQDMXQKQDCWDPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-4H-1,2,4-triazol-3-yl)-N-[(3-methylphenyl)methyl]aniline
• IUPAC传统名: 4-(5-methyl-4H-1,2,4-triazol-3-yl)-N-[(3-methylphenyl)methyl]aniline
• 别名: (3-methylbenzyl)[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]amine

理论计算性质

JChem

• Acid pKa: 10.696904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7492135
• LogD (pH = 7.4): 2.7525916
• Log P: 2.7528317
• 摩尔折射率: 98.6189 cm^3
• 极化性: 32.65767 Å^3
• 极化表面积: 53.6 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: 2
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.84
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4