6-ethyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 559857
• 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)ccc(c2)CC)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NC(c1ncnn1CC)CC
• InChI: InChI=1S/C20H25N5O/c1-5-14-8-9-18-15(11-14)16(10-13(4)23-18)20(26)24-17(6-2)19-21-12-22-25(19)7-3/h8-12,17H,5-7H2,1-4H3,(H,24,26)
• InChIKey: PUWLDHBFCKJOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.116592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.276357
• LogD (pH = 7.4): 3.2815845
• Log P: 3.2816517
• 摩尔折射率: 113.9717 cm^3
• 极化性: 39.794647 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.44
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6