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

• ChemBase编号: 793327
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCCc2nnc([nH]2)C)ccc1
• Canonical SMILES: Cc1nnc([nH]1)CCNC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C17H20N6O/c1-11-9-12(2)23(22-11)15-6-4-5-14(10-15)17(24)18-8-7-16-19-13(3)20-21-16/h4-6,9-10H,7-8H2,1-3H3,(H,18,24)(H,19,20,21)
• InChIKey: OUJGUDWRKUIFLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.656182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54083204
• LogD (pH = 7.4): 0.5428661
• Log P: 0.5431075
• 摩尔折射率: 94.3867 cm^3
• 极化性: 34.740425 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.29
• LOG S: -2.67
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5