1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 474929
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(C(=O)N2CCN(Cc3sc(nc3)c3c(C)cccc3)CC2)nc[nH]n1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H20N6OS/c1-13-4-2-3-5-15(13)17-19-10-14(26-17)11-23-6-8-24(9-7-23)18(25)16-20-12-21-22-16/h2-5,10,12H,6-9,11H2,1H3,(H,20,21,22)
• InChIKey: QGHVOXVZHFIWNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.230133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6526566
• LogD (pH = 7.4): 2.3323452
• Log P: 2.4170425
• 摩尔折射率: 113.2502 cm^3
• 极化性: 38.528675 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.03
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4