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

• ChemBase ID: 637753
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCn1c(nc2c1cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C18H19N5O3/c1-11-21-12-4-2-3-5-14(12)22(11)9-7-15(24)23-8-6-13-16(20-10-19-13)17(23)18(25)26/h2-5,10,17H,6-9H2,1H3,(H,19,20)(H,25,26)
• InChIKey: JPSKDGDVBIHLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2472243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5098563
• LogD (pH = 7.4): -2.096812
• Log P: -1.3641446
• Molar Refractivity: 93.0283 cm^3
• Polarizability: 36.70693 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.45
• LOG S: -2.16
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4