[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl){[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 317750
• 分子式: C23H33N5O2S
• 平均质量: 443.60542
• 单一同位素质量: 443.23549632
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CCn1nc(cc1C)C)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)CCn1nc(cc1C)C
• InChI: InChI=1S/C23H33N5O2S/c1-18(2)31(29,30)23-24-16-22(27(23)12-11-21-9-7-6-8-10-21)17-26(5)13-14-28-20(4)15-19(3)25-28/h6-10,15-16,18H,11-14,17H2,1-5H3
• InChIKey: LZQUROZNHWYHIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7215412
• LogD (pH = 7.4): 3.1078312
• Log P: 3.1158164
• 摩尔折射率: 136.9092 cm^3
• 极化性: 48.678616 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.2
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 9