5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 734282
• Molecular Formular: C16H16ClN5O2
• Molecular Mass: 345.78354
• Monoisotopic Mass: 345.09925246
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(Cc2c(C1)[nH]cn2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H16ClN5O2/c1-21-13-4-2-3-9(17)15(13)12(20-21)7-22-6-11-10(18-8-19-11)5-14(22)16(23)24/h2-4,8,14H,5-7H2,1H3,(H,18,19)(H,23,24)
• InChIKey: JTRJXYKDZSXEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[(4-chloro-1-methylindazol-3-yl)methyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2183731
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39961594
• LogD (pH = 7.4): -1.1207856
• Log P: -0.35517645
• Molar Refractivity: 100.121 cm^3
• Polarizability: 35.22139 Å^3
• Polar Surface Area: 87.04 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: 0.98
• LOG S: -4.63
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 3