3-(dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 708142
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(Cc1nc(no1)c1ccncc1)C)C
• Canonical SMILES: CC(C(=O)N(Cc1onc(n1)c1ccncc1)C)Cn1nc(nc1C)C
• InChI: InChI=1S/C17H21N7O2/c1-11(9-24-13(3)19-12(2)21-24)17(25)23(4)10-15-20-16(22-26-15)14-5-7-18-8-6-14/h5-8,11H,9-10H2,1-4H3
• InChIKey: BSANHINFRZGDFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.161736
• LogD (pH = 7.4): 1.1632054
• Log P: 1.1632241
• 摩尔折射率: 117.9846 cm^3
• 极化性: 36.168015 Å^3
• 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.34
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 6