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

• ChemBase编号: 504577
• 分子式: C18H16N6S
• 平均质量: 348.42484
• 单一同位素质量: 348.11571554
• SMILES: n1c(c(n(c1)CCSc1[nH]nnc1)c1ccncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccncc1)CCSc1cnn[nH]1
• InChI: InChI=1S/C18H16N6S/c1-2-4-14(5-3-1)17-18(15-6-8-19-9-7-15)24(13-20-17)10-11-25-16-12-21-23-22-16/h1-9,12-13H,10-11H2,(H,21,22,23)
• InChIKey: JYFJWVPBELZJQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.565823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3543499
• LogD (pH = 7.4): 2.4188106
• Log P: 2.6439333
• 摩尔折射率: 99.8793 cm^3
• 极化性: 40.365677 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.81
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6