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

• ChemBase编号: 497060
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)NCCc2n(cnn2)CC)ccc1
• Canonical SMILES: CCn1cnnc1CCNC(=O)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C16H20N8O/c1-3-24-10-18-22-14(24)7-8-17-16(25)20-13-6-4-5-12(9-13)15-19-11(2)21-23-15/h4-6,9-10H,3,7-8H2,1-2H3,(H2,17,20,25)(H,19,21,23)
• InChIKey: FZPVAJYLIARWJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.522078
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2953439
• LogD (pH = 7.4): -0.29409403
• Log P: -0.29378533
• 摩尔折射率: 108.663 cm^3
• 极化性: 35.304157 Å^3
• 极化表面积: 113.41 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: 5
• 质子供体: 3
• Log P: -0.13
• LOG S: -2.88
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 6