4-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-methyl-1H-pyrazole hydrochloride

• ChemBase ID: 189246
• Molecular Formular: C16H19ClN4O
• Molecular Mass: 318.80126
• Monoisotopic Mass: 318.12473893
• SMILES: c12[nH]c3c(c1CCNC2c1cn(nc1)C)cc(cc3)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1cnn(c1)C.Cl
• InChI: InChI=1S/C16H18N4O.ClH/c1-20-9-10(8-18-20)15-16-12(5-6-17-15)13-7-11(21-2)3-4-14(13)19-16;/h3-4,7-9,15,17,19H,5-6H2,1-2H3;1H
• InChIKey: NZJFGFJHERPJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-methyl-1H-pyrazole hydrochloride
• IUPAC Traditional name: 4-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-methylpyrazole hydrochloride

Database IDs

• PubChem SID: 164245156
• PubChem CID: 52993645

CALCULATED PROPERTIES

• Acid pKa: 16.55299
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6386362
• LogD (pH = 7.4): 1.0769551
• Log P: 1.6446753
• Molar Refractivity: 93.229 cm^3
• Polarizability: 32.45885 Å^3
• Polar Surface Area: 54.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds