1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-5-(pyrrolidin-1-ylmethyl)-1H-imidazole

• ChemBase编号: 678364
• 分子式: C18H24FN3O2S
• 平均质量: 365.4654632
• 单一同位素质量: 365.15732624
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CCCC1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cn1c(cnc1S(=O)(=O)C(C)C)CN1CCCC1
• InChI: InChI=1S/C18H24FN3O2S/c1-14(2)25(23,24)18-20-11-16(13-21-9-5-6-10-21)22(18)12-15-7-3-4-8-17(15)19/h3-4,7-8,11,14H,5-6,9-10,12-13H2,1-2H3
• InChIKey: SITHMHDQOIILBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-5-(pyrrolidin-1-ylmethyl)-1H-imidazole
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole
• 别名: 1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-5-(1-pyrrolidinylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4551435
• LogD (pH = 7.4): 2.8081384
• Log P: 2.8151422
• 摩尔折射率: 97.178 cm^3
• 极化性: 37.86084 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -1.95
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5