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

• ChemBase编号: 516577
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(nc([nH]n1)C)C(Nc1ncc(c2nc(no2)CCCc2ccccc2)cc1)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)Nc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H23N7O/c1-14(20-24-15(2)26-27-20)23-18-12-11-17(13-22-18)21-25-19(28-29-21)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-14H,6,9-10H2,1-2H3,(H,22,23)(H,24,26,27)
• InChIKey: DHDGQHUMTVRQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-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-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[1-(5-methyl-1H-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: 9.0273695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.4499717
• LogD (pH = 7.4): 4.5395656
• Log P: 4.550834
• 摩尔折射率: 124.5938 cm^3
• 极化性: 41.886547 Å^3
• 极化表面积: 105.41 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: 2
• Log P: 3.64
• LOG S: -5.15
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 8