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

• ChemBase ID: 189848
• Molecular Formular: C24H27ClN4O
• Molecular Mass: 422.95038
• Monoisotopic Mass: 422.18733918
• SMILES: c12[nH]c3c(c1CCNC2c1cc(Cn2nc(cc2C)C)c(cc1)OC)cccc3.Cl
• Canonical SMILES: COc1ccc(cc1Cn1nc(cc1C)C)C1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C24H26N4O.ClH/c1-15-12-16(2)28(27-15)14-18-13-17(8-9-22(18)29-3)23-24-20(10-11-25-23)19-6-4-5-7-21(19)26-24;/h4-9,12-13,23,25-26H,10-11,14H2,1-3H3;1H
• InChIKey: OINWVRVRQCWPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245758
• PubChem CID: 52993666

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0442127
• LogD (pH = 7.4): 2.7666695
• Log P: 3.70008
• Molar Refractivity: 127.5828 cm^3
• Polarizability: 45.612732 Å^3
• Polar Surface Area: 54.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds