5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 413339
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1c(cc2c(c1)CCC2)OCC
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1Cc2[nH]cnc2CC1C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-2-25-18-7-13-5-3-4-12(13)6-14(18)9-22-10-16-15(20-11-21-16)8-17(22)19(23)24/h6-7,11,17H,2-5,8-10H2,1H3,(H,20,21)(H,23,24)
• InChIKey: DKRDUNVZGJFYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3555875
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.085226
• LogD (pH = 7.4): -0.11664638
• Log P: 0.09173731
• Molar Refractivity: 94.7003 cm^3
• Polarizability: 36.254528 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.24
• LOG S: -5.67
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5