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

• ChemBase编号: 471027
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(ncnn1C)C(NC(=O)c1c2c(nc(c1)C)ccc(c2)CC)C(C)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NC(c1ncnn1C)C(C)C
• InChI: InChI=1S/C20H25N5O/c1-6-14-7-8-17-15(10-14)16(9-13(4)23-17)20(26)24-18(12(2)3)19-21-11-22-25(19)5/h7-12,18H,6H2,1-5H3,(H,24,26)
• InChIKey: ZSXKZVWMKIBTHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.114216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2845259
• LogD (pH = 7.4): 3.2897494
• Log P: 3.2898166
• 摩尔折射率: 113.6947 cm^3
• 极化性: 39.794758 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: 2.95
• LOG S: -4.28
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5