{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 568589
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c1(ncc(s1)CNCc1c(n2ncnc2)nccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CNCc1cccnc1n1cncn1
• InChI: InChI=1S/C19H18N6S/c1-14-5-2-3-7-17(14)19-23-11-16(26-19)10-20-9-15-6-4-8-22-18(15)25-13-21-12-24-25/h2-8,11-13,20H,9-10H2,1H3
• InChIKey: KGKLUFOUGWKULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: {[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}({[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl})amine
• 别名: 1-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83529675
• LogD (pH = 7.4): 2.5690603
• Log P: 3.3615756
• 摩尔折射率: 114.7463 cm^3
• 极化性: 39.5694 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.09
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6