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

• ChemBase编号: 377048
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1(nc(cc1C)C)CC(=O)N(Cc1cc(c(cc1)OC)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)Cn1nc(cc1C)C)Cc1ccccn1
• InChI: InChI=1S/C22H26N4O3/c1-16-11-17(2)26(24-16)15-22(27)25(14-19-7-5-6-10-23-19)13-18-8-9-20(28-3)21(12-18)29-4/h5-12H,13-15H2,1-4H3
• InChIKey: XSBJAWIAFYQKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8276448
• LogD (pH = 7.4): 1.8475742
• Log P: 1.8478334
• 摩尔折射率: 121.8753 cm^3
• 极化性: 42.557884 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: 1.71
• LOG S: -4.12
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6