4-chloro-2-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol

• ChemBase ID: 816659
• Molecular Formular: C16H20ClN3OS
• Molecular Mass: 337.8675
• Monoisotopic Mass: 337.10156096
• SMILES: c12C(N(Cc3c(ccc(c3)Cl)O)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C16H20ClN3OS/c1-22-7-5-14-16-13(18-10-19-16)4-6-20(14)9-11-8-12(17)2-3-15(11)21/h2-3,8,10,14,21H,4-7,9H2,1H3,(H,18,19)
• InChIKey: NEAJHXCBUHKAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol
• IUPAC Traditional name: 4-chloro-2-({4-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol
• Synonyms: 4-chloro-2-({4-[2-(methylthio)ethyl]-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.281537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3103137
• LogD (pH = 7.4): 2.5045643
• Log P: 2.520367
• Molar Refractivity: 93.3117 cm^3
• Polarizability: 35.86532 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.29
• LOG S: -3.04
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5