4-chloro-2-{[4-(3-methyl-1,2-oxazol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol

• ChemBase ID: 733654
• Molecular Formular: C17H17ClN4O2
• Molecular Mass: 344.79548
• Monoisotopic Mass: 344.10400348
• SMILES: c1(C2N(Cc3c(ccc(c3)Cl)O)CCc3c2nc[nH]3)onc(c1)C
• Canonical SMILES: Clc1ccc(c(c1)CN1CCc2c(C1c1onc(c1)C)nc[nH]2)O
• InChI: InChI=1S/C17H17ClN4O2/c1-10-6-15(24-21-10)17-16-13(19-9-20-16)4-5-22(17)8-11-7-12(18)2-3-14(11)23/h2-3,6-7,9,17,23H,4-5,8H2,1H3,(H,19,20)
• InChIKey: BYKVGOWLTDRICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-{[4-(3-methyl-1,2-oxazol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol
• IUPAC Traditional name: 4-chloro-2-{[4-(3-methyl-1,2-oxazol-5-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol
• Synonyms: 4-chloro-2-{[4-(3-methylisoxazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.177286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1220866
• LogD (pH = 7.4): 1.8660114
• Log P: 1.8414929
• Molar Refractivity: 91.998 cm^3
• Polarizability: 34.65343 Å^3
• Polar Surface Area: 78.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -0.93
• Polar Surface Area: 78.18 Å^2
• Rotatable Bonds: 3