2-[5-(3-methyl-1-propyl-1H-pyrazol-4-yl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 576671
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nc(nn1CCO)c1oc(cc1)C)c1c(nn(c1)CCC)C
• Canonical SMILES: OCCn1nc(nc1c1cn(nc1C)CCC)c1ccc(o1)C
• InChI: InChI=1S/C16H21N5O2/c1-4-7-20-10-13(12(3)18-20)16-17-15(19-21(16)8-9-22)14-6-5-11(2)23-14/h5-6,10,22H,4,7-9H2,1-3H3
• InChIKey: KODIQFSBSVOIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-methyl-1-propyl-1H-pyrazol-4-yl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(3-methyl-1-propylpyrazol-4-yl)-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[3-(5-methyl-2-furyl)-5-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.381485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.986245
• LogD (pH = 7.4): 1.9864596
• Log P: 1.9864624
• 摩尔折射率: 131.2486 cm^3
• 极化性: 33.695026 Å^3
• 极化表面积: 81.9 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: 2.54
• LOG S: -3.67
• 极化表面积: 81.9 Å^2
• 可自由旋转的化学键: 6