3-(oxan-4-yl)-5-[5-(pyrrolidin-2-yl)thiophen-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 759874
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(c2sc(cc2)C2NCCC2)[nH]nc1C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C15H20N4OS/c1-2-11(16-7-1)12-3-4-13(21-12)15-17-14(18-19-15)10-5-8-20-9-6-10/h3-4,10-11,16H,1-2,5-9H2,(H,17,18,19)
• InChIKey: XFKLYKHKRZXVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxan-4-yl)-5-[5-(pyrrolidin-2-yl)thiophen-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(oxan-4-yl)-5-[5-(pyrrolidin-2-yl)thiophen-2-yl]-1H-1,2,4-triazole
• 别名: 5-(5-pyrrolidin-2-yl-2-thienyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.40044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0503474
• LogD (pH = 7.4): -0.18313202
• Log P: 0.7111376
• 摩尔折射率: 94.5294 cm^3
• 极化性: 32.452873 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3