3-(1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 608765
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: c1(n(c(cn1)CN1C(c2nonc2C)CCC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCCC1c1nonc1C)C
• InChI: InChI=1S/C16H25N5O3S/c1-11(2)9-21-13(8-17-16(21)25(4,22)23)10-20-7-5-6-14(20)15-12(3)18-24-19-15/h8,11,14H,5-7,9-10H2,1-4H3
• InChIKey: OJXRSHDDZWDJJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• Acid pKa: 19.311184
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.83090836
• LogD (pH = 7.4): 0.8523454
• Log P: 0.85262567
• 摩尔折射率: 95.8896 cm^3
• 极化性: 36.97371 Å^3
• 极化表面积: 94.12 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: 8
• 质子供体: 0
• Log P: 1.67
• LOG S: -0.37
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4