4-methoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide

• ChemBase编号: 563358
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(c(c(cn1)C(NC(=O)c1ccc(cc1)OC)C)C)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C21H23N3O2/c1-14-7-5-6-8-20(14)24-16(3)19(13-22-24)15(2)23-21(25)17-9-11-18(26-4)12-10-17/h5-13,15H,1-4H3,(H,23,25)
• InChIKey: NRRMZMBSNBWFNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide
• IUPAC传统名: 4-methoxy-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}benzamide
• 别名: 4-methoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.046939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8296463
• LogD (pH = 7.4): 3.829739
• Log P: 3.8297403
• 摩尔折射率: 104.0803 cm^3
• 极化性: 39.559902 Å^3
• 极化表面积: 56.15 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: 4.11
• LOG S: -5.57
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4