N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 604387
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(C(=O)NC(CCn2cncc2)c2ccccc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C22H24N4O2/c1-28-22-18(14-17-8-5-9-19(17)25-22)21(27)24-20(16-6-3-2-4-7-16)10-12-26-13-11-23-15-26/h2-4,6-7,11,13-15,20H,5,8-10,12H2,1H3,(H,24,27)
• InChIKey: NHWHQQKHPMMQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)-1-phenylpropyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.514872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3660443
• LogD (pH = 7.4): 2.8307538
• Log P: 2.8994043
• Molar Refractivity: 108.199 cm^3
• Polarizability: 40.952053 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -5.18
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7