4-{[1-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 452130
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1)C
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C22H24N4O3/c1-25-19(24-18-3-2-11-23-21(18)25)8-9-20(27)26-12-10-16(14-26)13-15-4-6-17(7-5-15)22(28)29/h2-7,11,16H,8-10,12-14H2,1H3,(H,28,29)
• InChIKey: BXECFUJQJQXYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[1-(3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanoyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 4-({1-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.075022
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78359133
• LogD (pH = 7.4): -0.8906709
• Log P: 2.119576
• Molar Refractivity: 108.5753 cm^3
• Polarizability: 41.984173 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -4.27
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6