(dicyclopropylmethyl)({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)methylamine

• ChemBase编号: 368989
• 分子式: C20H26FN3O2S
• 平均质量: 391.5027432
• 单一同位素质量: 391.17297631
• SMILES: c1(n(c(cn1)CN(C(C1CC1)C1CC1)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C
• InChI: InChI=1S/C20H26FN3O2S/c1-23(19(14-7-8-14)15-9-10-15)13-17-11-22-20(27(2,25)26)24(17)12-16-5-3-4-6-18(16)21/h3-6,11,14-15,19H,7-10,12-13H2,1-2H3
• InChIKey: KHLABWLSEPMEHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (dicyclopropylmethyl)({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)methylamine
• IUPAC传统名: (dicyclopropylmethyl)({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)methylamine
• 别名: (dicyclopropylmethyl){[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 19.308874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0636967
• LogD (pH = 7.4): 2.654654
• Log P: 2.9525049
• 摩尔折射率: 104.1898 cm^3
• 极化性: 40.811943 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -1.65
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7