(2S)-2-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol

• ChemBase编号: 685583
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: c1(c2n(ccn2)[C@@H](CCSC)CO)c(nc([nH]1)CC)C
• Canonical SMILES: CSCC[C@H](n1ccnc1c1[nH]c(nc1C)CC)CO
• InChI: InChI=1S/C14H22N4OS/c1-4-12-16-10(2)13(17-12)14-15-6-7-18(14)11(9-19)5-8-20-3/h6-7,11,19H,4-5,8-9H2,1-3H3,(H,16,17)/t11-/m0/s1
• InChIKey: MXWUMDLTWZFQAN-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• IUPAC传统名: (2S)-2-[2-(2-ethyl-5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• 别名: (2S)-2-(2'-ethyl-5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)-4-(methylthio)butan-1-ol

理论计算性质

JChem

• Acid pKa: 12.532821
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49395034
• LogD (pH = 7.4): 1.212803
• Log P: 1.2376254
• 摩尔折射率: 93.3023 cm^3
• 极化性: 32.393417 Å^3
• 极化表面积: 66.73 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: 2
• Log P: 1.54
• LOG S: -2.66
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 7