2-(2,3-difluorophenyl)-1-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-imidazole

• ChemBase编号: 858588
• 分子式: C16H16F2N4S
• 平均质量: 334.3868464
• 单一同位素质量: 334.10637397
• SMILES: c1(c2c(c(F)ccc2)F)n(ccn1)CCSCc1c(nc[nH]1)C
• Canonical SMILES: Fc1cccc(c1F)c1nccn1CCSCc1[nH]cnc1C
• InChI: InChI=1S/C16H16F2N4S/c1-11-14(21-10-20-11)9-23-8-7-22-6-5-19-16(22)12-3-2-4-13(17)15(12)18/h2-6,10H,7-9H2,1H3,(H,20,21)
• InChIKey: YRKWMZKJUIWSIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.155432
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4427792
• LogD (pH = 7.4): 2.521474
• Log P: 2.578684
• 摩尔折射率: 98.8094 cm^3
• 极化性: 33.43546 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.35
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6