1-(2-methylpropyl)-2-phenylmethanesulfonyl-5-(pyrrolidin-1-ylmethyl)-1H-imidazole

• ChemBase编号: 595024
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN1CCCC1)C
• InChI: InChI=1S/C19H27N3O2S/c1-16(2)13-22-18(14-21-10-6-7-11-21)12-20-19(22)25(23,24)15-17-8-4-3-5-9-17/h3-5,8-9,12,16H,6-7,10-11,13-15H2,1-2H3
• InChIKey: LJMCYSLQGOKOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-2-phenylmethanesulfonyl-5-(pyrrolidin-1-ylmethyl)-1H-imidazole
• IUPAC传统名: 1-(2-methylpropyl)-2-phenylmethanesulfonyl-5-(pyrrolidin-1-ylmethyl)imidazole
• 别名: 2-(benzylsulfonyl)-1-isobutyl-5-(1-pyrrolidinylmethyl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 17.611473
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5776908
• LogD (pH = 7.4): 2.982554
• Log P: 2.9911714
• 摩尔折射率: 101.6214 cm^3
• 极化性: 40.01735 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -2.02
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6