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

• ChemBase编号: 405024
• 分子式: C22H30FN3O2S
• 平均质量: 419.5559032
• 单一同位素质量: 419.20427644
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C(C1CC1)C1CC1)C)Cc1c(F)cccc1
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C
• InChI: InChI=1S/C22H30FN3O2S/c1-15(2)29(27,28)22-24-12-19(26(22)13-18-6-4-5-7-20(18)23)14-25(3)21(16-8-9-16)17-10-11-17/h4-7,12,15-17,21H,8-11,13-14H2,1-3H3
• InChIKey: ORKAVMNVWPHTSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1441615
• LogD (pH = 7.4): 3.7338057
• Log P: 4.0302663
• 摩尔折射率: 113.1912 cm^3
• 极化性: 44.484955 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -2.47
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8