N-(3-benzamido-4-methoxyphenyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 395557
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(n(nc(c1)CCC)C)C(=O)Nc1cc(NC(=O)c2ccccc2)c(cc1)OC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)Nc1ccc(c(c1)NC(=O)c1ccccc1)OC)C
• InChI: InChI=1S/C22H24N4O3/c1-4-8-17-14-19(26(2)25-17)22(28)23-16-11-12-20(29-3)18(13-16)24-21(27)15-9-6-5-7-10-15/h5-7,9-14H,4,8H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: APZRCAFCPMBTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-benzamido-4-methoxyphenyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3-benzamido-4-methoxyphenyl)-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[3-(benzoylamino)-4-methoxyphenyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.134551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6236248
• LogD (pH = 7.4): 3.6236787
• Log P: 3.62368
• 摩尔折射率: 126.1885 cm^3
• 极化性: 42.087856 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.25
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7