3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]urea

• ChemBase编号: 791993
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1c(nn(c1CC)C)NC(=O)NCCN1N=C(CCC1=O)c1ccccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C18H23N7O2/c1-3-15-20-17(23-24(15)2)21-18(27)19-11-12-25-16(26)10-9-14(22-25)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3,(H2,19,21,23,27)
• InChIKey: IJRHKIXFHZYLOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.689079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3992673
• LogD (pH = 7.4): 1.3992574
• Log P: 1.3992788
• 摩尔折射率: 114.1466 cm^3
• 极化性: 37.6874 Å^3
• 极化表面积: 104.51 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: 1.78
• LOG S: -3.42
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 6