5-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 823878
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1sc(c2n[nH]cc2)cc1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C15H15N5O2S/c21-15(22)13-5-11-12(17-8-16-11)7-20(13)6-9-1-2-14(23-9)10-3-4-18-19-10/h1-4,8,13H,5-7H2,(H,16,17)(H,18,19)(H,21,22)
• InChIKey: ARKXZXDLVCUGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7442944
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2935456
• LogD (pH = 7.4): -1.1370192
• Log P: -1.0541104
• Molar Refractivity: 85.7329 cm^3
• Polarizability: 33.694675 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.5
• LOG S: -4.1
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4