N-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 385590
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2cc(c(cc2)OC)OC)Cc2ccncc2)cc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)Cc1ccncc1
• InChI: InChI=1S/C28H30N4O3/c1-20-15-21(2)32(30-20)19-22-5-8-25(9-6-22)28(33)31(17-23-11-13-29-14-12-23)18-24-7-10-26(34-3)27(16-24)35-4/h5-16H,17-19H2,1-4H3
• InChIKey: ZQCVBYARDPGUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-(3,4-dimethoxybenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.558069
• LogD (pH = 7.4): 3.6687799
• Log P: 3.6704342
• 摩尔折射率: 148.1817 cm^3
• 极化性: 51.8464 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -5.31
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7