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

• ChemBase ID: 653821
• Molecular Formular: C19H26FN5O2S
• Molecular Mass: 407.5054432
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC Traditional name: {[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• Synonyms: 1-[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080252
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.348317
• LogD (pH = 7.4): 2.521067
• Log P: 2.523904
• Molar Refractivity: 107.4123 cm^3
• Polarizability: 42.888565 Å^3
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.1
• LOG S: -3.0
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 6