3-(1-propyl-1H-1,2,3-triazol-4-yl)-1-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase编号: 423528
• 分子式: C14H17N7O2S
• 平均质量: 347.39548
• 单一同位素质量: 347.11644382
• SMILES: c1(nnn(c1)CCC)NC(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C14H17N7O2S/c1-2-5-21-9-12(18-20-21)17-14(22)15-8-11-16-13(23-19-11)7-10-4-3-6-24-10/h3-4,6,9H,2,5,7-8H2,1H3,(H2,15,17,22)
• InChIKey: MPFHYXXLXYUJHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.908125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5190198
• LogD (pH = 7.4): 2.5188916
• Log P: 2.5190215
• 摩尔折射率: 102.1328 cm^3
• 极化性: 32.607296 Å^3
• 极化表面积: 110.76 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.34
• 极化表面积: 110.76 Å^2