5-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 388273
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2cnc(n3cnnc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C17H19N7O2/c1-11(2)15-21-16(26-22-15)13-4-3-7-24(13)17(25)12-5-6-14(18-8-12)23-9-19-20-10-23/h5-6,8-11,13H,3-4,7H2,1-2H3
• InChIKey: ZJPHGVRFBHMYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1641549
• LogD (pH = 7.4): 1.1645591
• Log P: 1.1645643
• 摩尔折射率: 106.9188 cm^3
• 极化性: 34.67886 Å^3
• 极化表面积: 102.83 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: -1.19
• LOG S: -2.07
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 4