{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 597900
• 分子式: C22H31N5O2S
• 平均质量: 429.57884
• 单一同位素质量: 429.21984626
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1c([nH]nc1C)C)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C
• InChI: InChI=1S/C22H31N5O2S/c1-16(2)15-30(28,29)22-23-11-20(27(22)12-19-9-7-6-8-10-19)13-26(5)14-21-17(3)24-25-18(21)4/h6-11,16H,12-15H2,1-5H3,(H,24,25)
• InChIKey: YLRNTKBKCXGMRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• 别名: 1-[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.047297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7279594
• LogD (pH = 7.4): 2.9414356
• Log P: 2.9449625
• 摩尔折射率: 122.1216 cm^3
• 极化性: 46.99102 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.11
• LOG S: -2.67
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 8