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

• ChemBase编号: 460785
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)CC(c1ccc(cc1)OC)c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C23H27N3O2/c1-17-20(16-26(3)24-17)15-25(2)23(27)14-22(18-8-6-5-7-9-18)19-10-12-21(28-4)13-11-19/h5-13,16,22H,14-15H2,1-4H3
• InChIKey: NBPWPMCNYTVIPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.45
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.75

JChem

• 摩尔折射率: 122.7965 cm^3
• 极化性: 42.778786 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2421217
• LogD (pH = 7.4): 3.2428186
• Log P: 3.2428274