6-chloro-2-(1-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 423891
• Molecular Formular: C20H26ClN5O3S
• Molecular Mass: 451.97014
• Monoisotopic Mass: 451.1444884
• SMILES: c1(n(c(cn1)CN1C(c2nc3c([nH]2)cc(cc3)Cl)CCC1)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN1CCCC1c1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C20H26ClN5O3S/c1-29-10-4-9-26-15(12-22-20(26)30(2,27)28)13-25-8-3-5-18(25)19-23-16-7-6-14(21)11-17(16)24-19/h6-7,11-12,18H,3-5,8-10,13H2,1-2H3,(H,23,24)
• InChIKey: QWVMTYJQGBIQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(1-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-(1-{[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}pyrrolidin-2-yl)-3H-1,3-benzodiazole
• Synonyms: 6-chloro-2-(1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2-pyrrolidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.038787
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6648872
• LogD (pH = 7.4): 1.7812788
• Log P: 1.7830887
• Molar Refractivity: 116.6567 cm^3
• Polarizability: 46.919384 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.27
• LOG S: -2.75
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 6