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

• ChemBase编号: 485034
• 分子式: C15H12N6S
• 平均质量: 308.36098
• 单一同位素质量: 308.08441541
• SMILES: c1(n(nc(n1)C)c1ncccc1)c1c(c2sccc2)[nH]nc1
• Canonical SMILES: Cc1nn(c(n1)c1cn[nH]c1c1cccs1)c1ccccn1
• InChI: InChI=1S/C15H12N6S/c1-10-18-15(21(20-10)13-6-2-3-7-16-13)11-9-17-19-14(11)12-5-4-8-22-12/h2-9H,1H3,(H,17,19)
• InChIKey: ICCMKDWVOPDPLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.315546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7599018
• LogD (pH = 7.4): 2.7549396
• Log P: 2.7600355
• 摩尔折射率: 97.0674 cm^3
• 极化性: 33.41382 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.5
• LOG S: -3.59
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3