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

• ChemBase编号: 710581
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1c(onc1COC)c1cnc(NCc2n(cnn2)C2CCCCC2)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H23N7O2/c1-26-11-16-22-18(27-24-16)13-7-8-15(19-9-13)20-10-17-23-21-12-25(17)14-5-3-2-4-6-14/h7-9,12,14H,2-6,10-11H2,1H3,(H,19,20)
• InChIKey: PLGNMOMQEDFIFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.399878
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5268772
• LogD (pH = 7.4): 1.6319484
• Log P: 1.6334757
• 摩尔折射率: 114.2254 cm^3
• 极化性: 37.979336 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.98
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 7