1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[4-(methylsulfanyl)phenyl]-1H-imidazole

• ChemBase编号: 655333
• 分子式: C17H23N3S
• 平均质量: 301.44962
• 单一同位素质量: 301.16126875
• SMILES: c1(n(ccn1)CCC1N(CCC1)C)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1nccn1CCC1CCCN1C
• InChI: InChI=1S/C17H23N3S/c1-19-11-3-4-15(19)9-12-20-13-10-18-17(20)14-5-7-16(21-2)8-6-14/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3
• InChIKey: BFLSXWIEMOYLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[4-(methylsulfanyl)phenyl]-1H-imidazole
• IUPAC传统名: 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[4-(methylsulfanyl)phenyl]imidazole
• 别名: 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[4-(methylthio)phenyl]-1H-imidazole

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.64628273
• LogD (pH = 7.4): 0.7559983
• Log P: 3.275608
• 摩尔折射率: 101.8657 cm^3
• 极化性: 35.94015 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.07
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5