1-(2,3-dimethylquinoxalin-6-yl)-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase编号: 857366
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c2c(nc(c1C)C)ccc(c2)NC(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)NC(=O)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H19N7O/c1-10(7-23-9-17-8-18-23)19-16(24)22-13-4-5-14-15(6-13)21-12(3)11(2)20-14/h4-6,8-10H,7H2,1-3H3,(H2,19,22,24)
• InChIKey: WDVHWWJUMGBHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxalin-6-yl)-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea
• IUPAC传统名: 1-(2,3-dimethylquinoxalin-6-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-N'-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.248613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64882904
• LogD (pH = 7.4): 0.6492894
• Log P: 0.6492959
• 摩尔折射率: 101.6551 cm^3
• 极化性: 34.79981 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.98
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4