2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 370780
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1(nc(c(c1C)CC(=O)NCc1c(n2ncnc2)cccc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C22H22N6O/c1-16-20(17(2)28(26-16)19-9-4-3-5-10-19)12-22(29)24-13-18-8-6-7-11-21(18)27-15-23-14-25-27/h3-11,14-15H,12-13H2,1-2H3,(H,24,29)
• InChIKey: VMBOGVSZJQTJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.240943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5672505
• LogD (pH = 7.4): 2.5682368
• Log P: 2.5682495
• 摩尔折射率: 114.3358 cm^3
• 极化性: 43.45303 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.97
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6