{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 653821
• 分子式: C19H26FN5O2S
• 平均质量: 407.5054432
• 单一同位素质量: 407.17912432
• SMILES: c1(n(c(cn1)CN(Cc1nc2c([nH]1)cc(cc2)F)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(Cc1[nH]c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C19H26FN5O2S/c1-4-6-9-25-15(11-21-19(25)28(26,27)5-2)12-24(3)13-18-22-16-8-7-14(20)10-17(16)23-18/h7-8,10-11H,4-6,9,12-13H2,1-3H3,(H,22,23)
• InChIKey: CVOPJSYUJPBBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC传统名: {[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• 别名: 1-[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.080252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.348317
• LogD (pH = 7.4): 2.521067
• Log P: 2.523904
• 摩尔折射率: 107.4123 cm^3
• 极化性: 42.888565 Å^3
• 极化表面积: 83.88 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: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.0
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6