5-[(2-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}ethyl)sulfanyl]-1H-1,2,3-triazole

• ChemBase编号: 478298
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: n1c(c(n(c1)CCSc1[nH]nnc1)CCn1nccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1CCn1cccn1)CCSc1cnn[nH]1
• InChI: InChI=1S/C18H19N7S/c1-2-5-15(6-3-1)18-16(7-10-25-9-4-8-21-25)24(14-19-18)11-12-26-17-13-20-23-22-17/h1-6,8-9,13-14H,7,10-12H2,(H,20,22,23)
• InChIKey: VUHYNJFMKOHQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}ethyl)sulfanyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[(2-{4-phenyl-5-[2-(pyrazol-1-yl)ethyl]imidazol-1-yl}ethyl)sulfanyl]-3H-1,2,3-triazole
• 别名: 5-[(2-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}ethyl)thio]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 7.5753846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.881021
• LogD (pH = 7.4): 2.189017
• Log P: 2.2821295
• 摩尔折射率: 115.2814 cm^3
• 极化性: 40.20246 Å^3
• 极化表面积: 77.21 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: 2.01
• LOG S: -3.58
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8