1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(3-methylthiophen-2-yl)-1H-imidazole

• ChemBase编号: 647467
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1sccc1C
• InChI: InChI=1S/C15H21N3S/c1-12-6-11-19-14(12)15-16-7-10-18(15)9-5-13-4-3-8-17(13)2/h6-7,10-11,13H,3-5,8-9H2,1-2H3
• InChIKey: DSMIORDTATZMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(3-methylthiophen-2-yl)-1H-imidazole
• IUPAC传统名: 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(3-methylthiophen-2-yl)imidazole
• 别名: 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(3-methyl-2-thienyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6993264
• LogD (pH = 7.4): 0.4415352
• Log P: 2.9379604
• 摩尔折射率: 91.0379 cm^3
• 极化性: 31.442265 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.22
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4