5-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 656862
• Molecular Formular: C16H15N3O5
• Molecular Mass: 329.3074
• Monoisotopic Mass: 329.1011706
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H15N3O5/c20-15(4-9-1-2-13-14(3-9)24-8-23-13)19-6-11-10(17-7-18-11)5-12(19)16(21)22/h1-3,7,12H,4-6,8H2,(H,17,18)(H,21,22)
• InChIKey: IBZZYJNKRTZCKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-(1,3-benzodioxol-5-ylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0886922
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4021792
• LogD (pH = 7.4): -2.6234674
• Log P: -1.3274311
• Molar Refractivity: 80.9207 cm^3
• Polarizability: 31.361977 Å^3
• Polar Surface Area: 104.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.34
• LOG S: -3.2
• Polar Surface Area: 104.75 Å^2
• Rotatable Bonds: 3