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

• ChemBase编号: 755501
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(c2c(C(=O)O)cccc2)n(ccn1)CCSCc1c(nc[nH]1)C
• Canonical SMILES: OC(=O)c1ccccc1c1nccn1CCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H18N4O2S/c1-12-15(20-11-19-12)10-24-9-8-21-7-6-18-16(21)13-4-2-3-5-14(13)17(22)23/h2-7,11H,8-10H2,1H3,(H,19,20)(H,22,23)
• InChIKey: FRKUHXSBNZGNJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0198817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15530303
• LogD (pH = 7.4): -0.12920381
• Log P: 0.36372173
• 摩尔折射率: 105.6328 cm^3
• 极化性: 36.419586 Å^3
• 极化表面积: 83.8 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: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.84
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 7