N-[(3,4-dimethoxyphenyl)methyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 397496
• 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(Cc2cc(c(cc2)OC)OC)Cc2ncccc2)ccc1
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)c1cccc(c1)n1nc(cc1C)C)Cc1ccccn1
• InChI: InChI=1S/C27H28N4O3/c1-19-14-20(2)31(29-19)24-10-7-8-22(16-24)27(32)30(18-23-9-5-6-13-28-23)17-21-11-12-25(33-3)26(15-21)34-4/h5-16H,17-18H2,1-4H3
• InChIKey: YSNSYXSBXLMZIS-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-2-ylmethyl)benzamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-(3,4-dimethoxybenzyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.666418
• LogD (pH = 7.4): 3.6851478
• Log P: 3.6853914
• 摩尔折射率: 132.5052 cm^3
• 极化性: 50.76722 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: -5.88
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6