4-[5-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 499778
• 分子式: C21H22N6S
• 平均质量: 390.50458
• 单一同位素质量: 390.16266573
• SMILES: n1c(c(n(c1)CCc1nc(n[nH]1)c1ccncc1)CCSC)c1ccccc1
• Canonical SMILES: CSCCc1n(cnc1c1ccccc1)CCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C21H22N6S/c1-28-14-10-18-20(16-5-3-2-4-6-16)23-15-27(18)13-9-19-24-21(26-25-19)17-7-11-22-12-8-17/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,24,25,26)
• InChIKey: UZQPQAYLEDHCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}ethyl)-1H-1,2,4-triazol-3-yl]pyridine
• 别名: 4-[5-(2-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• Acid pKa: 10.023555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0775292
• LogD (pH = 7.4): 3.6849957
• Log P: 3.7074978
• 摩尔折射率: 125.6668 cm^3
• 极化性: 45.051273 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.2
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8