2,6-dimethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 382609
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C23H23N5O/c1-16-8-9-22-19(12-16)20(13-17(2)26-22)23(29)27-21(18-6-4-3-5-7-18)10-11-28-15-24-14-25-28/h3-9,12-15,21H,10-11H2,1-2H3,(H,27,29)
• InChIKey: COCDXTVYKUUCBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.284429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2315474
• LogD (pH = 7.4): 3.2371972
• Log P: 3.2372696
• 摩尔折射率: 124.9018 cm^3
• 极化性: 43.95802 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: 3.41
• LOG S: -4.92
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6