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

• ChemBase编号: 554175
• 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)Nc1cc(Cn2ncnc2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)Cn1cncn1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C16H20N8O/c1-12-20-13(2)24(22-12)7-6-18-16(25)21-15-5-3-4-14(8-15)9-23-11-17-10-19-23/h3-5,8,10-11H,6-7,9H2,1-2H3,(H2,18,21,25)
• InChIKey: JMZVBGCRBVEZDX-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-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-N'-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.491343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7946216
• LogD (pH = 7.4): 0.79576343
• Log P: 0.7957784
• 摩尔折射率: 118.4161 cm^3
• 极化性: 34.55482 Å^3
• 极化表面积: 102.55 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: 2
• Log P: -0.26
• LOG S: -2.77
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6