2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)-1H-pyrrole

• ChemBase ID: 702514
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1n(ccc1)C(C)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cccn1C(C)C
• InChI: InChI=1S/C21H24N4O2/c1-14(2)25-11-4-5-19(25)21(26)24-12-10-17-18(13-24)23-20(22-17)15-6-8-16(27-3)9-7-15/h4-9,11,14H,10,12-13H2,1-3H3,(H,22,23)
• InChIKey: RXOKYNCOQAHLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)-1H-pyrrole
• IUPAC Traditional name: 1-isopropyl-2-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrole
• Synonyms: 5-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8044405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.292567
• LogD (pH = 7.4): 2.5493288
• Log P: 2.5539446
• Molar Refractivity: 115.5377 cm^3
• Polarizability: 40.294224 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -3.27
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4