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

• ChemBase ID: 541462
• Molecular Formular: C19H20ClN5O
• Molecular Mass: 369.848
• Monoisotopic Mass: 369.13563797
• SMILES: c1(C2N(Cc3c(cc(cc3)O)Cl)CCc3c2nc[nH]3)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)C1N(CCc2c1nc[nH]2)Cc1ccc(cc1Cl)O
• InChI: InChI=1S/C19H20ClN5O/c1-2-6-25-11-14(9-23-25)19-18-17(21-12-22-18)5-7-24(19)10-13-3-4-15(26)8-16(13)20/h2-4,8-9,11-12,19,26H,1,5-7,10H2,(H,21,22)
• InChIKey: QDAGVBAMTWYIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.758911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8313128
• LogD (pH = 7.4): 2.6554787
• Log P: 2.7293243
• Molar Refractivity: 114.1531 cm^3
• Polarizability: 38.9758 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: 1.4
• LOG S: -1.5
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5