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

• ChemBase编号: 841990
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1oc(cc1)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C12H17N5O2/c1-4-10-14-11(16-17(10)3)15-12(18)13-7-9-6-5-8(2)19-9/h5-6H,4,7H2,1-3H3,(H2,13,15,16,18)
• InChIKey: USOKDGZYYFIJAU-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-[(5-methylfuran-2-yl)methyl]urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-[(5-methyl-2-furyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.679414
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3290942
• LogD (pH = 7.4): 1.3290731
• Log P: 1.3290948
• 摩尔折射率: 83.7387 cm^3
• 极化性: 25.940796 Å^3
• 极化表面积: 84.98 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.8
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4