5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyridin-2-amine

• ChemBase编号: 698302
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(onc1CC(C)C)c1cnc(NCc2n3c(nn2)CCC3)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)NCc1nnc2n1CCC2)C
• InChI: InChI=1S/C17H21N7O/c1-11(2)8-14-20-17(25-23-14)12-5-6-13(18-9-12)19-10-16-22-21-15-4-3-7-24(15)16/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,18,19)
• InChIKey: UBADTQYAORMIGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.414183
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8552597
• LogD (pH = 7.4): 1.9610621
• Log P: 1.9626005
• 摩尔折射率: 107.8703 cm^3
• 极化性: 35.27439 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.44
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6