4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3,3-dimethyl-2-oxobutyl)benzamide

• ChemBase编号: 587817
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCC(=O)C(C)(C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCC(=O)C(C)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-12-10-13(2)21(20-12)15-8-6-14(7-9-15)17(23)19-11-16(22)18(3,4)5/h6-10H,11H2,1-5H3,(H,19,23)
• InChIKey: DFBBJXNTUQYRDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.373321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.070143
• LogD (pH = 7.4): 3.071441
• Log P: 3.0714574
• 摩尔折射率: 91.4741 cm^3
• 极化性: 34.881424 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.77
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5