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

• ChemBase编号: 713273
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)NCCCn2nncc2)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)NCCCn1nncc1
• InChI: InChI=1S/C16H20N8O/c1-2-14-20-15(22-21-14)12-5-3-6-13(11-12)19-16(25)17-7-4-9-24-10-8-18-23-24/h3,5-6,8,10-11H,2,4,7,9H2,1H3,(H2,17,19,25)(H,20,21,22)
• InChIKey: DMZRAOTWDNQDCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.398047
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7780826
• LogD (pH = 7.4): 0.77880263
• Log P: 0.7792007
• 摩尔折射率: 118.0494 cm^3
• 极化性: 35.379135 Å^3
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.26
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 7