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

• ChemBase编号: 384357
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1c(onc1C(C)C)c1cnc(NCc2c(n3ncnc3)cccc2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)NCc1ccccc1n1cncn1)C
• InChI: InChI=1S/C19H19N7O/c1-13(2)18-24-19(27-25-18)15-7-8-17(22-10-15)21-9-14-5-3-4-6-16(14)26-12-20-11-23-26/h3-8,10-13H,9H2,1-2H3,(H,21,22)
• InChIKey: ZJRGTYBRGKDBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(propan-2-yl)-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-isopropyl-1,2,4-oxadiazol-5-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyridin-2-amine
• 别名: 5-(3-isopropyl-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: 18.324467
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.342598
• LogD (pH = 7.4): 3.454451
• Log P: 3.4560912
• 摩尔折射率: 116.1003 cm^3
• 极化性: 39.027813 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: 2.95
• LOG S: -5.25
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5