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

• ChemBase编号: 316601
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(n(c(cn1)CN(Cc1c(nn(c1)C)C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C21H29N5O2S/c1-5-29(27,28)21-22-13-20(26(21)12-11-18-9-7-6-8-10-18)16-24(3)14-19-15-25(4)23-17(19)2/h6-10,13,15H,5,11-12,14,16H2,1-4H3
• InChIKey: BJSJWHVDHGKVSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0962703
• LogD (pH = 7.4): 2.2675579
• Log P: 2.2702432
• 摩尔折射率: 127.9473 cm^3
• 极化性: 45.07269 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: 2.3
• LOG S: -1.87
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8