3-methyl-2-[(1S)-1-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl]pyridine

• ChemBase编号: 403970
• 分子式: C20H23N3S
• 平均质量: 337.48172
• 单一同位素质量: 337.16126875
• SMILES: n1(c(c(nc1)c1ccccc1)CCSC)[C@H](c1ncccc1C)C
• Canonical SMILES: CSCCc1c(ncn1[C@H](c1ncccc1C)C)c1ccccc1
• InChI: InChI=1S/C20H23N3S/c1-15-8-7-12-21-19(15)16(2)23-14-22-20(18(23)11-13-24-3)17-9-5-4-6-10-17/h4-10,12,14,16H,11,13H2,1-3H3/t16-/m0/s1
• InChIKey: XAOFOCRFTRUPMF-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-[(1S)-1-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl]pyridine
• IUPAC传统名: 3-methyl-2-[(1S)-1-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}ethyl]pyridine
• 别名: 3-methyl-2-((1S)-1-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8964546
• LogD (pH = 7.4): 4.611992
• Log P: 4.6329756
• 摩尔折射率: 102.3807 cm^3
• 极化性: 40.73718 Å^3
• 极化表面积: 30.71 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: 0
• Log P: 3.38
• LOG S: -3.25
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 6