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

• ChemBase编号: 554455
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)Cc2cnccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N(Cc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C22H26N4O2/c1-4-12-26-16-20(17(2)24-26)22(27)25(14-18-8-7-11-23-13-18)15-19-9-5-6-10-21(19)28-3/h5-11,13,16H,4,12,14-15H2,1-3H3
• InChIKey: CPXDMPQDHAGTAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-3-methyl-1-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-3-methyl-1-propyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: N-(2-methoxybenzyl)-3-methyl-1-propyl-N-(pyridin-3-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): 2.7110167
• LogD (pH = 7.4): 2.7823904
• Log P: 2.7834013
• 摩尔折射率: 121.2288 cm^3
• 极化性: 41.663216 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: 2.94
• LOG S: -3.17
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8