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

• ChemBase编号: 362451
• 分子式: C21H24N6S
• 平均质量: 392.52046
• 单一同位素质量: 392.1783158
• SMILES: c1(c2c(ncn2CCSc2n(ccn2)C)c2ccccc2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)c1n(CCSc2nccn2C)cnc1c1ccccc1
• InChI: InChI=1S/C21H24N6S/c1-4-27-16(2)18(14-24-27)20-19(17-8-6-5-7-9-17)23-15-26(20)12-13-28-21-22-10-11-25(21)3/h5-11,14-15H,4,12-13H2,1-3H3
• InChIKey: PKIRWXUEDZBSJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3067496
• LogD (pH = 7.4): 3.6176865
• Log P: 3.622692
• 摩尔折射率: 126.865 cm^3
• 极化性: 46.101315 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.81
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 7