methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 337704
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1cn(nc1)C)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C21H29N5O2S/c1-17(2)29(27,28)21-22-13-20(16-24(3)14-19-12-23-25(4)15-19)26(21)11-10-18-8-6-5-7-9-18/h5-9,12-13,15,17H,10-11,14,16H2,1-4H3
• InChIKey: UVVRNTDMJHFFDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-yl)methyl]{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: 1-[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5554764
• LogD (pH = 7.4): 2.705349
• Log P: 2.7076373
• 摩尔折射率: 127.6916 cm^3
• 极化性: 45.152275 Å^3
• 极化表面积: 73.02 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: 7
• 质子供体: 0
• Log P: 2.39
• LOG S: -1.41
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8