1-(2-methoxyphenyl)-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole

• ChemBase ID: 404826
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2cn(nc2)c2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H20N4O2/c1-28-21-9-5-4-8-20(21)26-13-15(12-23-26)22(27)25-11-10-19-17(14-25)16-6-2-3-7-18(16)24-19/h2-9,12-13,24H,10-11,14H2,1H3
• InChIKey: HYQBKRBZFOCOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrazole
• Synonyms: 2-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.92
• LOG S: -4.41
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 108.7513 cm^3
• Polarizability: 42.369442 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.514107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7538037
• LogD (pH = 7.4): 2.7538087
• Log P: 2.7538087