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

• ChemBase编号: 432697
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: c1(n(c(cn1)CN(Cc1c([nH]nc1C)C)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H27N5O2S/c1-5-28(26,27)20-21-11-18(25(20)12-17-9-7-6-8-10-17)13-24(4)14-19-15(2)22-23-16(19)3/h6-11H,5,12-14H2,1-4H3,(H,22,23)
• InChIKey: YKFVDBUEJKBSHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8403766
• LogD (pH = 7.4): 2.0539386
• Log P: 2.0574672
• 摩尔折射率: 113.126 cm^3
• 极化性: 43.31091 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.34
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7