2-[1-({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)pyrrolidin-2-yl]-1,3-thiazole

• ChemBase编号: 315633
• 分子式: C21H25FN4O2S2
• 平均质量: 448.5772032
• 单一同位素质量: 448.14029628
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(c2nccs2)CCC1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cn1c(cnc1S(=O)(=O)C(C)C)CN1CCCC1c1nccs1
• InChI: InChI=1S/C21H25FN4O2S2/c1-15(2)30(27,28)21-24-12-17(26(21)13-16-6-3-4-7-18(16)22)14-25-10-5-8-19(25)20-23-9-11-29-20/h3-4,6-7,9,11-12,15,19H,5,8,10,13-14H2,1-2H3
• InChIKey: QNWBOXFYLPRILE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4601495
• LogD (pH = 7.4): 3.4832284
• Log P: 3.4835308
• 摩尔折射率: 116.0713 cm^3
• 极化性: 45.262978 Å^3
• 极化表面积: 68.09 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: 6
• 质子供体: 0
• Log P: 3.06
• LOG S: -1.68
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6