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

• ChemBase编号: 605144
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(n(cnn1)C)C(Nc1ncc(c2nc(no2)CCCc2ccccc2)cc1)C
• Canonical SMILES: CC(c1nncn1C)Nc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H23N7O/c1-15(20-26-23-14-28(20)2)24-18-12-11-17(13-22-18)21-25-19(27-29-21)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-15H,6,9-10H2,1-2H3,(H,22,24)
• InChIKey: PCNGALGHBQVQIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 15.89746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2365153
• LogD (pH = 7.4): 3.3361967
• Log P: 3.3376355
• 摩尔折射率: 125.1756 cm^3
• 极化性: 41.894054 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.04
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 8