2,8-dimethyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 637100
• 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(c1)C)c(ccc2)C)C(C)C
• Canonical SMILES: CC(C(c1ncnn1C)NC(=O)c1cc(C)nc2c1cccc2C)C
• InChI: InChI=1S/C19H23N5O/c1-11(2)16(18-20-10-21-24(18)5)23-19(25)15-9-13(4)22-17-12(3)7-6-8-14(15)17/h6-11,16H,1-5H3,(H,23,25)
• InChIKey: XOBTUUPWNRCVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]quinoline-4-carboxamide
• 别名: 2,8-dimethyl-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: 15.175822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8411322
• LogD (pH = 7.4): 2.8451958
• Log P: 2.8452477
• 摩尔折射率: 109.0937 cm^3
• 极化性: 37.953384 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: 2.42
• LOG S: -3.73
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4