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

• ChemBase编号: 725023
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(Cc2ncccc2)Cc2ccc(cc2)OC)c(nn(c1)C)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cn(nc1C)C)Cc1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-15-19(14-23(2)22-15)20(25)24(13-17-6-4-5-11-21-17)12-16-7-9-18(26-3)10-8-16/h4-11,14H,12-13H2,1-3H3
• InChIKey: MEFXQINHRJICCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-1,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-1,3-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
• 别名: N-(4-methoxybenzyl)-1,3-dimethyl-N-(pyridin-2-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): 1.9677395
• LogD (pH = 7.4): 1.9853139
• Log P: 1.9855429
• 摩尔折射率: 111.434 cm^3
• 极化性: 37.981968 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