{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(4-phenyl-1,3-thiazol-5-yl)methyl]amine

• ChemBase编号: 474951
• 分子式: C22H22N4S
• 平均质量: 374.50188
• 单一同位素质量: 374.15651772
• SMILES: c1(c(c[nH]n1)CNCc1c(ncs1)c1ccccc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CNCc1scnc1c1ccccc1
• InChI: InChI=1S/C22H22N4S/c1-15-8-9-18(10-16(15)2)21-19(12-25-26-21)11-23-13-20-22(24-14-27-20)17-6-4-3-5-7-17/h3-10,12,14,23H,11,13H2,1-2H3,(H,25,26)
• InChIKey: ZXYOLWHYXQYRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(4-phenyl-1,3-thiazol-5-yl)methyl]amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(4-phenyl-1,3-thiazol-5-yl)methyl]amine
• 别名: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.51036
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6371355
• LogD (pH = 7.4): 4.3092885
• Log P: 5.444478
• 摩尔折射率: 112.2093 cm^3
• 极化性: 45.236313 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.65
• LOG S: -5.16
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6