5-[(1-propyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 500713
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C14H19N5O2/c1-2-5-18-7-4-15-11(18)8-19-6-3-10-12(17-9-16-10)13(19)14(20)21/h4,7,9,13H,2-3,5-6,8H2,1H3,(H,16,17)(H,20,21)
• InChIKey: VGHUWZCJJHUVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-propyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-[(1-propylimidazol-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[(1-propyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.6816991
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4139243
• LogD (pH = 7.4): -1.6789021
• Log P: -1.2149582
• Molar Refractivity: 77.3746 cm^3
• Polarizability: 29.470015 Å^3
• Polar Surface Area: 87.04 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: 0.13
• LOG S: -4.8
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5