{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 416643
• 分子式: C21H29N5O3S
• 平均质量: 431.55166
• 单一同位素质量: 431.19911081
• SMILES: c1(n(c(cn1)CN(Cc1cn(nc1)c1cc(OC)ccc1)C)CC(C)C)S(=O)(=O)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1cnc(n1CC(C)C)S(=O)(=O)C)C
• InChI: InChI=1S/C21H29N5O3S/c1-16(2)12-25-19(11-22-21(25)30(5,27)28)15-24(3)13-17-10-23-26(14-17)18-7-6-8-20(9-18)29-4/h6-11,14,16H,12-13,15H2,1-5H3
• InChIKey: NNMZVAJBNTVYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: {[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

Provided by Chembridge

• LOG S: -1.67
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 0
• Log P: 3.1

JChem

• 摩尔折射率: 118.9883 cm^3
• 极化性: 46.662273 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 19.311186
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2220619
• LogD (pH = 7.4): 2.3592694
• Log P: 2.361332