{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 328091
• 分子式: C20H26FN5O3S
• 平均质量: 435.5155432
• 单一同位素质量: 435.17403894
• SMILES: c1(n(c(cn1)CN(Cc1cn(nc1)c1ccc(cc1)F)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H26FN5O3S/c1-4-30(27,28)20-22-12-19(25(20)9-10-29-3)15-24(2)13-16-11-23-26(14-16)18-7-5-17(21)6-8-18/h5-8,11-12,14H,4,9-10,13,15H2,1-3H3
• InChIKey: HVCNXAWBRQQBIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7412701
• LogD (pH = 7.4): 1.8773804
• Log P: 1.8794235
• 摩尔折射率: 114.7064 cm^3
• 极化性: 44.529713 Å^3
• 极化表面积: 82.25 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: 8
• 质子供体: 0
• Log P: 2.06
• LOG S: -1.8
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 8