2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 378759
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1c(onc1C(C)C)c1cnc(N2CCC(c3n(cnn3)C)CC2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)N1CCC(CC1)c1nncn1C)C
• InChI: InChI=1S/C18H23N7O/c1-12(2)16-21-18(26-23-16)14-4-5-15(19-10-14)25-8-6-13(7-9-25)17-22-20-11-24(17)3/h4-5,10-13H,6-9H2,1-3H3
• InChIKey: IVTFUKBXWOVCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4465373
• LogD (pH = 7.4): 2.530601
• Log P: 2.5317886
• 摩尔折射率: 112.4913 cm^3
• 极化性: 37.111874 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.36
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4