3-[1-({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)pyrrolidin-2-yl]-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 556866
• 分子式: C21H26FN5O3S
• 平均质量: 447.5262432
• 单一同位素质量: 447.17403894
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(c2nonc2C)CCC1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cn1c(cnc1S(=O)(=O)C(C)C)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C21H26FN5O3S/c1-14(2)31(28,29)21-23-11-17(27(21)12-16-7-4-5-8-18(16)22)13-26-10-6-9-19(26)20-15(3)24-30-25-20/h4-5,7-8,11,14,19H,6,9-10,12-13H2,1-3H3
• InChIKey: YTIYDUHYTSXHMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5355232
• LogD (pH = 7.4): 2.5530312
• Log P: 2.553259
• 摩尔折射率: 115.9758 cm^3
• 极化性: 44.39932 Å^3
• 极化表面积: 94.12 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: 8
• 质子供体: 0
• Log P: 2.96
• LOG S: -0.95
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6