1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea

• ChemBase编号: 708764
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n12c(nnc1CCC2)CNC(=O)Nc1ccc(c2nc(no2)CC)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H19N7O2/c1-2-13-20-16(26-23-13)11-5-7-12(8-6-11)19-17(25)18-10-15-22-21-14-4-3-9-24(14)15/h5-8H,2-4,9-10H2,1H3,(H2,18,19,25)
• InChIKey: DLGDBQUYUQRHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• IUPAC传统名: 1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.818893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5800436
• LogD (pH = 7.4): 1.5804111
• Log P: 1.5804174
• 摩尔折射率: 108.8067 cm^3
• 极化性: 35.55227 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.85
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5