N-(2-benzamido-5-methylphenyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 444091
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)Nc2c(NC(=O)c3ccccc3)ccc(c2)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)Nc1cc(C)ccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-4-12-26-16(3)18(14-23-26)22(28)25-20-13-15(2)10-11-19(20)24-21(27)17-8-6-5-7-9-17/h5-11,13-14H,4,12H2,1-3H3,(H,24,27)(H,25,28)
• InChIKey: WIBROULXIIEGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-benzamido-5-methylphenyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2-benzamido-5-methylphenyl)-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(benzoylamino)-5-methylphenyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.663142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.177147
• LogD (pH = 7.4): 4.1771855
• Log P: 4.1771884
• 摩尔折射率: 125.4919 cm^3
• 极化性: 41.33029 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.61
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6