3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 678341
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(cc([nH]1)C)CN(C(=O)CC(c1ccc(cc1)OC)c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C22H25N3O2/c1-16-13-19(24-23-16)15-25(2)22(26)14-21(17-7-5-4-6-8-17)18-9-11-20(27-3)12-10-18/h4-13,21H,14-15H2,1-3H3,(H,23,24)
• InChIKey: GKBUTIVZFIFEON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide
• 别名: 3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.482919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2686508
• LogD (pH = 7.4): 3.2688124
• Log P: 3.2688143
• 摩尔折射率: 107.6165 cm^3
• 极化性: 41.01914 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.98
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6