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

• ChemBase编号: 569355
• 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(n2cnnc2)ccc1C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)n1cnnc1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C16H20N8O/c1-11-4-5-14(23-9-18-19-10-23)8-15(11)21-16(25)17-6-7-24-13(3)20-12(2)22-24/h4-5,8-10H,6-7H2,1-3H3,(H2,17,21,25)
• InChIKey: WMNQAFJLVKDXHM-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-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC传统名: 3-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-N'-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.508967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57166684
• LogD (pH = 7.4): 0.57271767
• Log P: 0.5727314
• 摩尔折射率: 118.9318 cm^3
• 极化性: 35.22235 Å^3
• 极化表面积: 102.55 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: 2
• Log P: 0.41
• LOG S: -2.03
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5