N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-2-[4-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 759453
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)Cn1ncc(c1)c1cc2c(C(=O)CC2)cc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)Cn1ncc(c1)c1ccc2c(c1)CCC2=O)C
• InChI: InChI=1S/C21H23N5O2/c1-4-18-13(2)21(25(3)24-18)23-20(28)12-26-11-16(10-22-26)14-5-7-17-15(9-14)6-8-19(17)27/h5,7,9-11H,4,6,8,12H2,1-3H3,(H,23,28)
• InChIKey: AHEPHRSJOBSSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-2-[4-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-2-[4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]acetamide
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-2-[4-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.6017475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6858978
• LogD (pH = 7.4): 2.6863985
• Log P: 2.6864052
• 摩尔折射率: 130.5435 cm^3
• 极化性: 41.34001 Å^3
• 极化表面积: 81.81 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: 1.67
• LOG S: -3.38
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5