N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 649316
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1(c2ncc(C(=O)N(Cc3nnc(o3)CC)C(C)C)cc2)cnnc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1ccc(nc1)n1cnnc1)C(C)C
• InChI: InChI=1S/C16H19N7O2/c1-4-14-20-21-15(25-14)8-23(11(2)3)16(24)12-5-6-13(17-7-12)22-9-18-19-10-22/h5-7,9-11H,4,8H2,1-3H3
• InChIKey: GIUNVFIORRXFNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.17360732
• LogD (pH = 7.4): -0.17320609
• Log P: -0.17320098
• 摩尔折射率: 104.3512 cm^3
• 极化性: 33.56328 Å^3

Provided by Chembridge

• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.56