3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]urea

• ChemBase编号: 355902
• 分子式: C14H16N8O
• 平均质量: 312.32984
• 单一同位素质量: 312.14470717
• SMILES: n1c(NC(=O)NCc2nc(n[nH]2)C)[nH]nc1Cc1ccccc1
• Canonical SMILES: O=C(Nc1[nH]nc(n1)Cc1ccccc1)NCc1[nH]nc(n1)C
• InChI: InChI=1S/C14H16N8O/c1-9-16-12(21-19-9)8-15-14(23)18-13-17-11(20-22-13)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,19,21)(H3,15,17,18,20,22,23)
• InChIKey: YLDPLFXTYDQLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]urea
• IUPAC传统名: 3-(5-benzyl-2H-1,2,4-triazol-3-yl)-1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-(3-benzyl-1H-1,2,4-triazol-5-yl)-N'-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 7.53401
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.0083067
• LogD (pH = 7.4): 1.7696723
• Log P: 2.0122552
• 摩尔折射率: 87.601 cm^3
• 极化性: 30.973902 Å^3
• 极化表面积: 124.27 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: 4
• Log P: 1.24
• LOG S: -2.54
• 极化表面积: 124.27 Å^2
• 可自由旋转的化学键: 5