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

• ChemBase编号: 418462
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(Cc2cnccc2)Cc2cc(c(cc2)OC)OC)ccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)c1cccc(c1)n1nc(cc1C)C)Cc1cccnc1
• InChI: InChI=1S/C27H28N4O3/c1-19-13-20(2)31(29-19)24-9-5-8-23(15-24)27(32)30(18-22-7-6-12-28-16-22)17-21-10-11-25(33-3)26(14-21)34-4/h5-16H,17-18H2,1-4H3
• InChIKey: CXMZASCKJBWIEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5303543
• LogD (pH = 7.4): 3.6028936
• Log P: 3.6039195
• 摩尔折射率: 133.0274 cm^3
• 极化性: 50.76637 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -5.56
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6