2,3,6-trimethyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 762407
• 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(c1C)C)ccc(c2)C)C(C)C
• Canonical SMILES: CC(C(c1ncnn1C)NC(=O)c1c(C)c(C)nc2c1cc(C)cc2)C
• InChI: InChI=1S/C20H25N5O/c1-11(2)18(19-21-10-22-25(19)6)24-20(26)17-13(4)14(5)23-16-8-7-12(3)9-15(16)17/h7-11,18H,1-6H3,(H,24,26)
• InChIKey: QUPCTKKIJWHAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 2,3,6-trimethyl-N-[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]quinoline-4-carboxamide
• 别名: 2,3,6-trimethyl-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: 15.4355135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.345944
• LogD (pH = 7.4): 3.3585067
• Log P: 3.3586693
• 摩尔折射率: 114.1349 cm^3
• 极化性: 39.716663 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.22
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4