2-[3,5-dimethyl-4-(quinolin-6-yl)-1H-pyrazol-1-yl]-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 593133
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n1(nc(c(c1C)c1cc2c(nccc2)cc1)C)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1nc(c(c1C)c1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C20H21N7O/c1-4-27-22-11-18(25-27)23-19(28)12-26-14(3)20(13(2)24-26)16-7-8-17-15(10-16)6-5-9-21-17/h5-11H,4,12H2,1-3H3,(H,23,25,28)
• InChIKey: NRKHPGGVQHUCSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-(quinolin-6-yl)-1H-pyrazol-1-yl]-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[3,5-dimethyl-4-(quinolin-6-yl)pyrazol-1-yl]-N-(2-ethyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-(3,5-dimethyl-4-quinolin-6-yl-1H-pyrazol-1-yl)-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.826641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1215453
• LogD (pH = 7.4): 2.1520677
• Log P: 2.152628
• 摩尔折射率: 131.0161 cm^3
• 极化性: 42.226418 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: 1.69
• LOG S: -3.38
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5