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

• ChemBase编号: 731049
• 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)NCc1n(cnn1)CCC)C)c1ccccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-4-10-24-13-21-22-18(24)12-20-19(26)11-17-14(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: TXIILEPSWPMNHH-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-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.329601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2651815
• LogD (pH = 7.4): 1.2661885
• Log P: 1.2662019
• 摩尔折射率: 103.4673 cm^3
• 极化性: 38.630047 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: 1.83
• LOG S: -3.33
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7