2-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)benzoic acid

• ChemBase ID: 454860
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12C(N(Cc3c(C(=O)O)cccc3)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCc2c(C1Cc1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H21N3O2/c25-21(26)17-9-5-4-8-16(17)13-24-11-10-18-20(23-14-22-18)19(24)12-15-6-2-1-3-7-15/h1-9,14,19H,10-13H2,(H,22,23)(H,25,26)
• InChIKey: XXCGKUFVSXAFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-({4-benzyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)benzoic acid
• Synonyms: 2-[(4-benzyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7186975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.270618
• LogD (pH = 7.4): 0.9919187
• Log P: 1.4025235
• Molar Refractivity: 101.3125 cm^3
• Polarizability: 38.497395 Å^3
• Polar Surface Area: 69.22 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: 3.24
• LOG S: -4.5
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5