methyl[(5-methyl-1H-pyrazol-3-yl)methyl]{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 864970
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(Cc1n[nH]c(c1)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(Cc1n[nH]c(c1)C)C)C
• InChI: InChI=1S/C21H29N5O2S/c1-16(2)12-26-20(14-25(4)13-19-10-17(3)23-24-19)11-22-21(26)29(27,28)15-18-8-6-5-7-9-18/h5-11,16H,12-15H2,1-4H3,(H,23,24)
• InChIKey: MKXPMBCGMUEMMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1H-pyrazol-3-yl)methyl]{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1H-pyrazol-3-yl)methyl]{[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}amine
• 别名: 1-[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.484956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8658617
• LogD (pH = 7.4): 2.894684
• Log P: 2.895064
• 摩尔折射率: 117.0079 cm^3
• 极化性: 45.228546 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: 2.74
• LOG S: -3.0
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 8