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

• ChemBase编号: 412762
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: n1c([nH]nc1)c1cc(CN(C(c2nccs2)C)C)ccc1
• Canonical SMILES: CC(c1nccs1)N(Cc1cccc(c1)c1[nH]ncn1)C
• InChI: InChI=1S/C15H17N5S/c1-11(15-16-6-7-21-15)20(2)9-12-4-3-5-13(8-12)14-17-10-18-19-14/h3-8,10-11H,9H2,1-2H3,(H,17,18,19)
• InChIKey: YQDPPNQBWRDLIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.315201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97060496
• LogD (pH = 7.4): 2.352622
• Log P: 2.3551855
• 摩尔折射率: 96.2057 cm^3
• 极化性: 32.775215 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.58
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5