N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 862723
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(ncnn1CC)C(NC(=O)c1c2c(nc(c1)C)c(c(cc2)C)C)CC
• Canonical SMILES: CCC(c1ncnn1CC)NC(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C20H25N5O/c1-6-17(19-21-11-22-25(19)7-2)24-20(26)16-10-13(4)23-18-14(5)12(3)8-9-15(16)18/h8-11,17H,6-7H2,1-5H3,(H,24,26)
• InChIKey: ONDABLQHGSHDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-2,7,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.23186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3407226
• LogD (pH = 7.4): 3.3503797
• Log P: 3.3505044
• 摩尔折射率: 114.4119 cm^3
• 极化性: 39.717102 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.38
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5