5-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-phenyl-3-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 227228
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)C(=O)N1Cc2c([nH]c3c2cc(cc3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1cc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C25H26N4O2/c1-16(2)23-14-24(29(27-23)17-7-5-4-6-8-17)25(30)28-12-11-22-20(15-28)19-13-18(31-3)9-10-21(19)26-22/h4-10,13-14,16,26H,11-12,15H2,1-3H3
• InChIKey: UIUCUNKFLWTKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-phenyl-3-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-isopropyl-5-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-phenylpyrazole

Database IDs

• PubChem SID: 164283138
• PubChem CID: 71754359

CALCULATED PROPERTIES

• Acid pKa: 15.842728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.048673
• LogD (pH = 7.4): 4.048702
• Log P: 4.0487022
• Molar Refractivity: 122.4217 cm^3
• Polarizability: 47.818417 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds