1-{5-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 393846
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)c1sc(cc1)C(=O)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1ccc(s1)C(=O)C)C1CC1
• InChI: InChI=1S/C17H16N4OS/c1-10-9-13(7-8-18-10)21-17(19-16(20-21)12-3-4-12)15-6-5-14(23-15)11(2)22/h5-9,12H,3-4H2,1-2H3
• InChIKey: VEYRUKHMQHKGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[5-cyclopropyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]thiophen-2-yl}ethanone
• 别名: 1-{5-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2-thienyl}ethanone

理论计算性质

JChem

• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.781987
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3740008
• LogD (pH = 7.4): 2.217076
• Log P: 2.854872
• 摩尔折射率: 100.2304 cm^3
• 极化性: 34.796005 Å^3

Provided by Chembridge

• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.38