4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-N-[(2-methylphenyl)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 587458
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: c1(c2nn(cc2)C)c(nc(s1)NCc1c(C)cccc1)C
• Canonical SMILES: Cn1ccc(n1)c1sc(nc1C)NCc1ccccc1C
• InChI: InChI=1S/C16H18N4S/c1-11-6-4-5-7-13(11)10-17-16-18-12(2)15(21-16)14-8-9-20(3)19-14/h4-9H,10H2,1-3H3,(H,17,18)
• InChIKey: XPFHVWHUXWCAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-N-[(2-methylphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-methyl-N-[(2-methylphenyl)methyl]-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine
• 别名: 4-methyl-N-(2-methylbenzyl)-5-(1-methyl-1H-pyrazol-3-yl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.498364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.615034
• LogD (pH = 7.4): 3.6159613
• Log P: 3.6159732
• 摩尔折射率: 98.6305 cm^3
• 极化性: 33.727913 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.73
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4