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

• ChemBase编号: 861855
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(nc(c(c1C)CC(=O)NCCc1n(cnn1)CC)C)c1ccccc1
• Canonical SMILES: CCn1cnnc1CCNC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-4-24-13-21-22-18(24)10-11-20-19(26)12-17-14(2)23-25(15(17)3)16-8-6-5-7-9-16/h5-9,13H,4,10-12H2,1-3H3,(H,20,26)
• InChIKey: DPSQLDINOGKLAP-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-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.458285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9796285
• LogD (pH = 7.4): 0.9806788
• Log P: 0.9806922
• 摩尔折射率: 103.6427 cm^3
• 极化性: 38.63101 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.94
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7