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

• ChemBase编号: 735968
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(c2nc([nH]n2)C)C)cc1
• Canonical SMILES: Cc1[nH]nc(n1)C(NC(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C17H20N6O/c1-10-9-11(2)23(22-10)15-7-5-14(6-8-15)17(24)18-12(3)16-19-13(4)20-21-16/h5-9,12H,1-4H3,(H,18,24)(H,19,20,21)
• InChIKey: YQGXCADAJQGXPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9293792
• LogD (pH = 7.4): 1.921244
• Log P: 1.9311069
• 摩尔折射率: 94.0554 cm^3
• 极化性: 34.728146 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.82
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4