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

• ChemBase编号: 709740
• 分子式: C20H22N6S
• 平均质量: 378.49388
• 单一同位素质量: 378.16266573
• SMILES: c1(c2c(ncn2CCSCc2c(nc[nH]2)C)c2ccccc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1n(CCSCc2[nH]cnc2C)cnc1c1ccccc1
• InChI: InChI=1S/C20H22N6S/c1-15-18(22-13-21-15)12-27-9-8-26-14-23-19(16-6-4-3-5-7-16)20(26)17-10-24-25(2)11-17/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,21,22)
• InChIKey: CGIZMEPVMBMHFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.155432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3821031
• LogD (pH = 7.4): 2.2452068
• Log P: 2.296672
• 摩尔折射率: 121.9563 cm^3
• 极化性: 44.337963 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.08
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7