N-[(2-methoxyphenyl)methyl]-1,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 838328
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)Cc2ccncc2)c(nn(c1)C)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cn(nc1C)C)Cc1ccncc1
• InChI: InChI=1S/C20H22N4O2/c1-15-18(14-23(2)22-15)20(25)24(12-16-8-10-21-11-9-16)13-17-6-4-5-7-19(17)26-3/h4-11,14H,12-13H2,1-3H3
• InChIKey: UUHQLYDAYPDMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-1,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-1,3-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: N-(2-methoxybenzyl)-1,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7943299
• LogD (pH = 7.4): 1.9024497
• Log P: 1.904071
• 摩尔折射率: 111.9562 cm^3
• 极化性: 37.981113 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.47
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6