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

• ChemBase编号: 711376
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NC(Cn2ncnc2)C)cc1
• Canonical SMILES: CC(Cn1cncn1)Nc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H19N7O/c1-14(11-26-13-20-12-22-26)23-17-8-7-16(10-21-17)19-24-18(25-27-19)9-15-5-3-2-4-6-15/h2-8,10,12-14H,9,11H2,1H3,(H,21,23)
• InChIKey: BIEWDQCYYRWJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-benzyl-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-benzyl-1,2,4-oxadiazol-5-yl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridin-2-amine
• 别名: 5-(3-benzyl-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: 18.371916
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7906873
• LogD (pH = 7.4): 2.9027395
• Log P: 2.9043822
• 摩尔折射率: 126.0577 cm^3
• 极化性: 38.280777 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.94
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 7