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

• ChemBase编号: 513390
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: n1c(n(nc1C)CCNC(=O)Nc1ccc(c2nnc([nH]2)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnc([nH]1)C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C16H20N8O/c1-10-19-15(22-21-10)13-4-6-14(7-5-13)20-16(25)17-8-9-24-12(3)18-11(2)23-24/h4-7H,8-9H2,1-3H3,(H2,17,20,25)(H,19,21,22)
• InChIKey: RUVMNRLZTRZRFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.571674
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5024164
• LogD (pH = 7.4): 0.5045502
• Log P: 0.5048339
• 摩尔折射率: 118.4393 cm^3
• 极化性: 35.21878 Å^3
• 极化表面积: 113.41 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: 3
• Log P: -0.33
• LOG S: -2.71
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 5