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

• ChemBase编号: 613023
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)C)C(=O)NCCCn1ncnc1
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCCCn1cncn1
• InChI: InChI=1S/C22H21N5O/c1-16-7-9-17(10-8-16)21-13-19(18-5-2-3-6-20(18)26-21)22(28)24-11-4-12-27-15-23-14-25-27/h2-3,5-10,13-15H,4,11-12H2,1H3,(H,24,28)
• InChIKey: UPCPLIJUIAVJMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.281247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.354244
• LogD (pH = 7.4): 3.3547287
• Log P: 3.354735
• 摩尔折射率: 120.7917 cm^3
• 极化性: 43.587463 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: 2.68
• LOG S: -4.2
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6