4-chloro-1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 190129
• Molecular Formular: C24H25ClN4O
• Molecular Mass: 420.9345
• Monoisotopic Mass: 420.17168912
• SMILES: c12[nH]c3c(c1CCNC2c1cc(Cn2nc(c(c2C)Cl)C)c(cc1)OC)cccc3
• Canonical SMILES: COc1ccc(cc1Cn1nc(c(c1C)Cl)C)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C24H25ClN4O/c1-14-22(25)15(2)29(28-14)13-17-12-16(8-9-21(17)30-3)23-24-19(10-11-26-23)18-6-4-5-7-20(18)27-24/h4-9,12,23,26-27H,10-11,13H2,1-3H3
• InChIKey: BQYWCJJQPLWGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-chloro-1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-3,5-dimethylpyrazole

Database IDs

• PubChem SID: 164246039
• PubChem CID: 4366181

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6505216
• LogD (pH = 7.4): 3.3708346
• Log P: 4.3041244
• Molar Refractivity: 132.3876 cm^3
• Polarizability: 47.469467 Å^3
• Polar Surface Area: 54.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds