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

• ChemBase编号: 518073
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1cc2cc(oc2cc1)C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1ccc2c(c1)cc(o2)C)C
• InChI: InChI=1S/C16H19N5O2/c1-4-21-15(17-9-18-21)11(3)19-16(22)20-13-5-6-14-12(8-13)7-10(2)23-14/h5-9,11H,4H2,1-3H3,(H2,19,20,22)
• InChIKey: QJSSKYWIBIKFFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.245728
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9242846
• LogD (pH = 7.4): 1.9243225
• Log P: 1.9243237
• 摩尔折射率: 99.7448 cm^3
• 极化性: 33.447163 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: 2.16
• LOG S: -3.33
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4