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

• ChemBase编号: 680795
• 分子式: C20H25N5O3S
• 平均质量: 415.5092
• 单一同位素质量: 415.16781069
• SMILES: c1(n(c(cn1)CN1C(c2nonc2C)CCC1)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C20H25N5O3S/c1-3-29(26,27)20-21-12-17(25(20)13-16-8-5-4-6-9-16)14-24-11-7-10-18(24)19-15(2)22-28-23-19/h4-6,8-9,12,18H,3,7,10-11,13-14H2,1-2H3
• InChIKey: VCIGTSHCQYAPTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.790821
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8183446
• LogD (pH = 7.4): 1.8414896
• Log P: 1.8417928
• 摩尔折射率: 111.4236 cm^3
• 极化性: 42.84332 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: 2.51
• LOG S: -1.52
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6