5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyridin-2-amine

• ChemBase编号: 852766
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: n1c(onc1C)c1cnc(NCc2c(n3ncnc3)cccc2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C17H15N7O/c1-12-22-17(25-23-12)14-6-7-16(20-9-14)19-8-13-4-2-3-5-15(13)24-11-18-10-21-24/h2-7,9-11H,8H2,1H3,(H,19,20)
• InChIKey: GELNDJZJWXDWLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyridin-2-amine
• IUPAC传统名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyridin-2-amine
• 别名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.32657
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1568897
• LogD (pH = 7.4): 2.2688184
• Log P: 2.27046
• 摩尔折射率: 106.8989 cm^3
• 极化性: 35.34711 Å^3
• 极化表面积: 94.55 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: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.43
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5