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

• ChemBase ID: 851674
• Molecular Formular: C19H22ClN5O
• Molecular Mass: 371.86388
• Monoisotopic Mass: 371.15128803
• SMILES: C1(N(Cc2c(ccc(c2)Cl)O)CCc2c1nc[nH]2)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1N(CCc2c1nc[nH]2)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C19H22ClN5O/c1-2-7-24-9-6-21-19(24)18-17-15(22-12-23-17)5-8-25(18)11-13-10-14(20)3-4-16(13)26/h3-4,6,9-10,12,18,26H,2,5,7-8,11H2,1H3,(H,22,23)
• InChIKey: CIWMYAIXNSEXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.174764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.824511
• LogD (pH = 7.4): 2.8141906
• Log P: 2.7876816
• Molar Refractivity: 102.6883 cm^3
• Polarizability: 39.13577 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -1.96
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5