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

• ChemBase编号: 832571
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NC(c2n(cnn2)C)C)cc1
• Canonical SMILES: CC(c1nncn1C)Nc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H19N7O/c1-13(18-24-21-12-26(18)2)22-16-9-8-15(11-20-16)19-23-17(25-27-19)10-14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3,(H,20,22)
• InChIKey: NIUFZILMWNDJGB-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-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine
• 别名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 15.895827
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3960946
• LogD (pH = 7.4): 2.4957192
• Log P: 2.497157
• 摩尔折射率: 115.9736 cm^3
• 极化性: 38.28728 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: 0.97
• LOG S: -5.45
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6