2-{5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 752047
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: n1c(nn(c1CCc1cn(nc1)C)CCO)Cc1sccc1
• Canonical SMILES: OCCn1nc(nc1CCc1cnn(c1)C)Cc1cccs1
• InChI: InChI=1S/C15H19N5OS/c1-19-11-12(10-16-19)4-5-15-17-14(18-20(15)6-7-21)9-13-3-2-8-22-13/h2-3,8,10-11,21H,4-7,9H2,1H3
• InChIKey: CPAIILAXGARSPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[2-(1-methylpyrazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.38759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9870147
• LogD (pH = 7.4): 1.9875062
• Log P: 1.9875125
• 摩尔折射率: 109.331 cm^3
• 极化性: 32.214523 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.04
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 7