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

• ChemBase编号: 704569
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NC(c2cn(nc2)C)C)cc1
• Canonical SMILES: Cn1ncc(c1)C(Nc1ccc(cn1)c1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C20H20N6O/c1-14(17-12-22-26(2)13-17)23-18-9-8-16(11-21-18)20-24-19(25-27-20)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,21,23)
• InChIKey: DIFKIVLXIXKARD-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-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
• 别名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.62478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4842765
• LogD (pH = 7.4): 3.589844
• Log P: 3.5913796
• 摩尔折射率: 127.4072 cm^3
• 极化性: 39.152405 Å^3
• 极化表面积: 81.66 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: 2.46
• LOG S: -5.94
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6