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

• ChemBase编号: 326402
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(ncnn1C)C(NC(=O)c1c2c(nc(c1C)C)ccc(c2)C)CC
• Canonical SMILES: CCC(c1ncnn1C)NC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H23N5O/c1-6-15(18-20-10-21-24(18)5)23-19(25)17-12(3)13(4)22-16-8-7-11(2)9-14(16)17/h7-10,15H,6H2,1-5H3,(H,23,25)
• InChIKey: FBANNKSBPXTEOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.439512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9809563
• LogD (pH = 7.4): 2.9935336
• Log P: 2.9936965
• 摩尔折射率: 109.6633 cm^3
• 极化性: 37.87328 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: 2.53
• LOG S: -3.82
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4