2-{3-methyl-5-[5-(oxolan-2-yl)thiophen-2-yl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 619540
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(n(nc(n1)C)c1ncccc1)c1sc(cc1)C1OCCC1
• Canonical SMILES: Cc1nn(c(n1)c1ccc(s1)C1CCCO1)c1ccccn1
• InChI: InChI=1S/C16H16N4OS/c1-11-18-16(20(19-11)15-6-2-3-9-17-15)14-8-7-13(22-14)12-5-4-10-21-12/h2-3,6-9,12H,4-5,10H2,1H3
• InChIKey: MMGQMCXADOFHDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-5-[5-(oxolan-2-yl)thiophen-2-yl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{3-methyl-5-[5-(oxolan-2-yl)thiophen-2-yl]-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{3-methyl-5-[5-(tetrahydrofuran-2-yl)-2-thienyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3416908
• LogD (pH = 7.4): 3.341741
• Log P: 3.3417418
• 摩尔折射率: 96.9287 cm^3
• 极化性: 32.99116 Å^3
• 极化表面积: 52.83 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: 0
• Log P: 2.73
• LOG S: -3.81
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3