3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-(furan-2-ylmethyl)urea

• ChemBase编号: 379785
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1occc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1ccco1
• InChI: InChI=1S/C11H15N5O2/c1-3-9-13-10(15-16(9)2)14-11(17)12-7-8-5-4-6-18-8/h4-6H,3,7H2,1-2H3,(H2,12,14,15,17)
• InChIKey: ZECTVNHRGOWRGX-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-(furan-2-ylmethyl)urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-(furan-2-ylmethyl)urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-(2-furylmethyl)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): 1.1295329
• LogD (pH = 7.4): 1.1295118
• Log P: 1.1295335
• 摩尔折射率: 78.589 cm^3
• 极化性: 24.186636 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: 1.46
• LOG S: -2.27
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4