N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-[4-(2-methylquinolin-6-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 357894
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c1)c1cc2c(nc(cc2)C)cc1
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C18H17N7O/c1-12-3-4-14-7-13(5-6-16(14)21-12)15-8-20-25(10-15)11-18(26)22-17-9-19-24(2)23-17/h3-10H,11H2,1-2H3,(H,22,23,26)
• InChIKey: JLBQYDOETDCNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-[4-(2-methylquinolin-6-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(2-methyl-1,2,3-triazol-4-yl)-2-[4-(2-methylquinolin-6-yl)pyrazol-1-yl]acetamide
• 别名: 2-[4-(2-methylquinolin-6-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.827722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4721347
• LogD (pH = 7.4): 1.5942904
• Log P: 1.5962588
• 摩尔折射率: 121.1178 cm^3
• 极化性: 38.620537 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.2
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4