2-[5-({3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}carbamoyl)pyridin-2-yl]benzoic acid

• ChemBase ID: 496047
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2c(C(=O)O)cccc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1ccccc1C(=O)O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C22H24N4O3/c1-15(2)20-23-11-13-26(20)12-5-10-24-21(27)16-8-9-19(25-14-16)17-6-3-4-7-18(17)22(28)29/h3-4,6-9,11,13-15H,5,10,12H2,1-2H3,(H,24,27)(H,28,29)
• InChIKey: XWNRHVCTRIJIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-({3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}carbamoyl)pyridin-2-yl]benzoic acid
• IUPAC Traditional name: 2-(5-{[3-(2-isopropylimidazol-1-yl)propyl]carbamoyl}pyridin-2-yl)benzoic acid
• Synonyms: 2-[5-({[3-(2-isopropyl-1H-imidazol-1-yl)propyl]amino}carbonyl)pyridin-2-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4591436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5432411
• LogD (pH = 7.4): 1.0801659
• Log P: 1.5543962
• Molar Refractivity: 110.3446 cm^3
• Polarizability: 42.91913 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.87
• LOG S: -3.66
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 8