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

• ChemBase编号: 550915
• 分子式: C11H12N4S
• 平均质量: 232.30478
• 单一同位素质量: 232.0782674
• SMILES: n1c(n[nH]c1CSc1ccncc1)C1CC1
• Canonical SMILES: C1CC1c1nc([nH]n1)CSc1ccncc1
• InChI: InChI=1S/C11H12N4S/c1-2-8(1)11-13-10(14-15-11)7-16-9-3-5-12-6-4-9/h3-6,8H,1-2,7H2,(H,13,14,15)
• InChIKey: PISYAQJXHJXBNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.161233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7296302
• LogD (pH = 7.4): 1.7677323
• Log P: 1.8366237
• 摩尔折射率: 65.6323 cm^3
• 极化性: 24.553492 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.37
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4