6-ethyl-2-methyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}quinoline-4-carboxamide

• ChemBase编号: 401202
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C22H21N5O/c1-3-16-6-9-21-19(11-16)20(10-15(2)26-21)22(28)24-12-17-4-7-18(8-5-17)27-14-23-13-25-27/h4-11,13-14H,3,12H2,1-2H3,(H,24,28)
• InChIKey: XBBZBLZWJBVDMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.221258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4128554
• LogD (pH = 7.4): 3.4182794
• Log P: 3.418349
• 摩尔折射率: 110.3365 cm^3
• 极化性: 42.800274 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.98
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5