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

• ChemBase编号: 732350
• 分子式: C18H16ClN7O
• 平均质量: 381.81894
• 单一同位素质量: 381.11048585
• SMILES: n1c(noc1c1cnc(NC(Cn2ncnc2)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CC(Cn1cncn1)Nc1ccc(cn1)c1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H16ClN7O/c1-12(9-26-11-20-10-22-26)23-16-6-5-14(8-21-16)18-24-17(25-27-18)13-3-2-4-15(19)7-13/h2-8,10-12H,9H2,1H3,(H,21,23)
• InChIKey: QDYUJXBFDOHJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-chlorophenyl)-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-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridin-2-amine
• 别名: 5-[3-(3-chlorophenyl)-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

• LogD (pH = 5.5): 3.39268
• LogD (pH = 7.4): 3.5041595
• Log P: 3.5057926
• 摩尔折射率: 136.9273 cm^3
• 极化性: 39.08499 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
• Acid pKa: 18.361555
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 3.55
• LOG S: -5.52
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1