5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]pyridin-2-amine

• ChemBase编号: 741667
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1c(noc1c1cnc(NC(Cn2ncnc2)C)cc1)c1c(C)cccc1
• Canonical SMILES: CC(Cn1cncn1)Nc1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H19N7O/c1-13-5-3-4-6-16(13)18-24-19(27-25-18)15-7-8-17(21-9-15)23-14(2)10-26-12-20-11-22-26/h3-9,11-12,14H,10H2,1-2H3,(H,21,23)
• InChIKey: VGZRGPGFSFKQDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.361534
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3283005
• LogD (pH = 7.4): 3.439778
• Log P: 3.4414115
• 摩尔折射率: 137.1637 cm^3
• 极化性: 38.96388 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: 7
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.98
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6