N-(2-{1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide

• ChemBase编号: 478882
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(n(CCc2n(cnn2)C)ccn1)c1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)c1nccn1CCc1nncn1C
• InChI: InChI=1S/C19H19N7O/c1-13(27)22-15-4-6-16-14(11-15)3-5-17(23-16)19-20-8-10-26(19)9-7-18-24-21-12-25(18)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,22,27)
• InChIKey: ZZJNAZOUQLVTHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl}quinolin-6-yl)acetamide
• 别名: N-(2-{1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.273828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0609515
• LogD (pH = 7.4): 1.0638076
• Log P: 1.0638441
• 摩尔折射率: 114.1301 cm^3
• 极化性: 39.721806 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.35
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5