5-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazole

• ChemBase编号: 668466
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1C(c2n(ccc2)CC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN1CCn2c(C1C)ccc2)C
• InChI: InChI=1S/C23H30N4O2S/c1-18(2)15-27-21(16-26-13-12-25-11-7-10-22(25)19(26)3)14-24-23(27)30(28,29)17-20-8-5-4-6-9-20/h4-11,14,18-19H,12-13,15-17H2,1-3H3
• InChIKey: HROIFBMFWUIFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazole
• IUPAC传统名: 5-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1-(2-methylpropyl)-2-phenylmethanesulfonylimidazole
• 别名: 2-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 17.611467
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7643235
• LogD (pH = 7.4): 3.7782774
• Log P: 3.7784584
• 摩尔折射率: 120.6758 cm^3
• 极化性: 47.23576 Å^3
• 极化表面积: 60.13 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: 4.03
• LOG S: -3.0
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6