3-(propan-2-yl)-5-[(2S)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 718956
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12n(c(cc(n1)C(=O)N1[C@H](c3nc(no3)C(C)C)CCC1)C(C)C)ncn2
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)c1nc2ncnn2c(c1)C(C)C
• InChI: InChI=1S/C18H23N7O2/c1-10(2)14-8-12(21-18-19-9-20-25(14)18)17(26)24-7-5-6-13(24)16-22-15(11(3)4)23-27-16/h8-11,13H,5-7H2,1-4H3/t13-/m0/s1
• InChIKey: WZKGMVRDMBMTRN-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-[(2S)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[(2S)-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 7-isopropyl-5-{[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9334571
• LogD (pH = 7.4): 2.9334576
• Log P: 2.9334579
• 摩尔折射率: 111.9178 cm^3
• 极化性: 36.680622 Å^3
• 极化表面积: 102.31 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: 7
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.96
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 4