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

• ChemBase编号: 324629
• 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(Cn2ncnc2)C)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)n1nc(cc1C)C)Cn1cncn1
• InChI: InChI=1S/C17H20N6O/c1-12-8-14(3)23(21-12)16-6-4-15(5-7-16)17(24)20-13(2)9-22-11-18-10-19-22/h4-8,10-11,13H,9H2,1-3H3,(H,20,24)
• InChIKey: HAGSGZLTCUHUHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.482944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4223957
• LogD (pH = 7.4): 1.4239289
• Log P: 1.4239485
• 摩尔折射率: 104.7213 cm^3
• 极化性: 34.80815 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.26
• LOG S: -2.64
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5