{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 338582
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(Cc1nccs1)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(Cc1nccs1)C)c1ccccc1
• InChI: InChI=1S/C22H22N4OS/c1-25(16-21-23-11-12-28-21)14-18-15-26(19-8-4-3-5-9-19)24-22(18)17-7-6-10-20(13-17)27-2/h3-13,15H,14,16H2,1-2H3
• InChIKey: BOXNODWNGALZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0938675
• LogD (pH = 7.4): 4.250788
• Log P: 4.332298
• 摩尔折射率: 113.3378 cm^3
• 极化性: 45.327286 Å^3
• 极化表面积: 43.18 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: 3.93
• LOG S: -4.12
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6