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

• ChemBase编号: 819405
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(CN(C(=O)CC(c2ccc(cc2)OC)c2ccccc2)C)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N(Cc1c(C)[nH]nc1C)C
• InChI: InChI=1S/C23H27N3O2/c1-16-22(17(2)25-24-16)15-26(3)23(27)14-21(18-8-6-5-7-9-18)19-10-12-20(28-4)13-11-19/h5-13,21H,14-15H2,1-4H3,(H,24,25)
• InChIKey: IBYOBOVVLTZRKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3158941
• LogD (pH = 7.4): 3.3186772
• Log P: 3.3187127
• 摩尔折射率: 112.7302 cm^3
• 极化性: 42.78077 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: 2.96
• LOG S: -4.54
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6