2-{5-[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 635437
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(nc(nn1CCO)C1CCOCC1)c1cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: OCCn1nc(nc1c1[nH]nc(c1)c1ccc(s1)C)C1CCOCC1
• InChI: InChI=1S/C17H21N5O2S/c1-11-2-3-15(25-11)13-10-14(20-19-13)17-18-16(21-22(17)6-7-23)12-4-8-24-9-5-12/h2-3,10,12,23H,4-9H2,1H3,(H,19,20)
• InChIKey: URKPXIIRTFNTPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[5-(5-methylthiophen-2-yl)-2H-pyrazol-3-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 9.7360935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3886273
• LogD (pH = 7.4): 2.3867328
• Log P: 2.3886752
• 摩尔折射率: 119.1798 cm^3
• 极化性: 38.030643 Å^3
• 极化表面积: 88.85 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: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.07
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5