N-[(2,3-dimethoxyphenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 678814
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N(Cc2c(c(OC)ccc2)OC)Cc2cnccc2)n(ncc1)C
• Canonical SMILES: COc1cccc(c1OC)CN(C(=O)c1ccnn1C)Cc1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-23-17(9-11-22-23)20(25)24(13-15-6-5-10-21-12-15)14-16-7-4-8-18(26-2)19(16)27-3/h4-12H,13-14H2,1-3H3
• InChIKey: QUCWOXXUYRZGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: N-(2,3-dimethoxybenzyl)-1-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4627655
• LogD (pH = 7.4): 1.5340213
• Log P: 1.5350307
• 摩尔折射率: 113.7054 cm^3
• 极化性: 38.750572 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -1.82
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7