2-({2-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}sulfanyl)pyridine

• ChemBase编号: 439904
• 分子式: C20H19N5S
• 平均质量: 361.46336
• 单一同位素质量: 361.13611663
• SMILES: c1(c2c(nc[nH]2)C)c(ncn1CCSc1ncccc1)c1ccccc1
• Canonical SMILES: Cc1nc[nH]c1c1n(CCSc2ccccn2)cnc1c1ccccc1
• InChI: InChI=1S/C20H19N5S/c1-15-18(23-13-22-15)20-19(16-7-3-2-4-8-16)24-14-25(20)11-12-26-17-9-5-6-10-21-17/h2-10,13-14H,11-12H2,1H3,(H,22,23)
• InChIKey: YCZJNLBFPVDXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}sulfanyl)pyridine
• IUPAC传统名: 2-({2-[5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}sulfanyl)pyridine
• 别名: 5'-methyl-5-phenyl-3-[2-(pyridin-2-ylthio)ethyl]-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.042304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5367277
• LogD (pH = 7.4): 3.1408894
• Log P: 3.158693
• 摩尔折射率: 106.3189 cm^3
• 极化性: 43.050133 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.58
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6