N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 448071
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(n(nc1C)CCCNC(=O)c1cc2nc(c(nc2cc1)C)C)C
• Canonical SMILES: Cc1nc(n(n1)CCCNC(=O)c1ccc2c(c1)nc(c(n2)C)C)C
• InChI: InChI=1S/C18H22N6O/c1-11-12(2)21-17-10-15(6-7-16(17)20-11)18(25)19-8-5-9-24-14(4)22-13(3)23-24/h6-7,10H,5,8-9H2,1-4H3,(H,19,25)
• InChIKey: LUNQPAIHOMDSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.813309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9821894
• LogD (pH = 7.4): 0.98320645
• Log P: 0.98321944
• 摩尔折射率: 106.7055 cm^3
• 极化性: 36.982277 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.4
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5