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

• ChemBase编号: 339845
• 分子式: C13H21N7O2
• 平均质量: 307.35154
• 单一同位素质量: 307.17567295
• SMILES: c1(nnn(c1)CCC)NC(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N(Cc1nnc(o1)CC)CC
• InChI: InChI=1S/C13H21N7O2/c1-4-7-20-8-10(15-18-20)14-13(21)19(6-3)9-12-17-16-11(5-2)22-12/h8H,4-7,9H2,1-3H3,(H,14,21)
• InChIKey: SWDVQAJXADXHDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.855133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8050207
• LogD (pH = 7.4): 0.80487806
• Log P: 0.8050227
• 摩尔折射率: 94.919 cm^3
• 极化性: 29.839468 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.91
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 7