N-[(2-methoxyphenyl)methyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 760340
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1c(OC)cccc1)Cc1ccncc1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N(Cc1ccccc1OC)Cc1ccncc1
• InChI: InChI=1S/C22H26N4O2/c1-4-7-19-14-20(25(2)24-19)22(27)26(15-17-10-12-23-13-11-17)16-18-8-5-6-9-21(18)28-3/h5-6,8-14H,4,7,15-16H2,1-3H3
• InChIKey: MQQLWCBJQGSBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-methyl-5-propyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: N-(2-methoxybenzyl)-1-methyl-3-propyl-N-(4-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8594916
• LogD (pH = 7.4): 2.967556
• Log P: 2.9691765
• 摩尔折射率: 121.0616 cm^3
• 极化性: 41.66422 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.05
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8