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

• ChemBase编号: 620351
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: n1c(nn(c1C)C)NC(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1cncn1)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C16H20N8O/c1-12-19-15(22-23(12)2)21-16(25)20-14(13-6-4-3-5-7-13)8-9-24-11-17-10-18-24/h3-7,10-11,14H,8-9H2,1-2H3,(H2,20,21,22,25)
• InChIKey: RWGDOCQFPWYCKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.678329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0312935
• LogD (pH = 7.4): 1.0315143
• Log P: 1.0315391
• 摩尔折射率: 118.2733 cm^3
• 极化性: 34.63813 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: 1.57
• LOG S: -3.03
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6