3-{[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole

• ChemBase ID: 756247
• Molecular Formular: C22H22N4
• Molecular Mass: 342.43688
• Monoisotopic Mass: 342.18444672
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)Cc1n[nH]cc1
• Canonical SMILES: Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]cc1
• InChI: InChI=1S/C22H22N4/c1-15-5-4-6-16(13-15)22-21-19(18-7-2-3-8-20(18)24-21)10-12-26(22)14-17-9-11-23-25-17/h2-9,11,13,22,24H,10,12,14H2,1H3,(H,23,25)
• InChIKey: GQPOHRVKRPHRGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole
• IUPAC Traditional name: 3-{[1-(3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole
• Synonyms: 1-(3-methylphenyl)-2-(1H-pyrazol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18701
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.05792
• LogD (pH = 7.4): 4.375085
• Log P: 4.381085
• Molar Refractivity: 105.9761 cm^3
• Polarizability: 41.457108 Å^3
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.17
• LOG S: -4.61
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 3