5-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-dimethyl-1H-pyrazole

• ChemBase ID: 440022
• Molecular Formular: C25H26N4O
• Molecular Mass: 398.50014
• Monoisotopic Mass: 398.21066147
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2ccc(cc2)CC)n(nc(c1)C)C
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C25H26N4O/c1-4-17-9-11-18(12-10-17)24-23-20(19-7-5-6-8-21(19)26-23)13-14-29(24)25(30)22-15-16(2)27-28(22)3/h5-12,15,24,26H,4,13-14H2,1-3H3
• InChIKey: HULDDUFSSRZWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-dimethyl-1H-pyrazole
• IUPAC Traditional name: 5-[1-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-dimethylpyrazole
• Synonyms: 2-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-(4-ethylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180021
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.275707
• LogD (pH = 7.4): 4.275823
• Log P: 4.2758245
• Molar Refractivity: 131.1134 cm^3
• Polarizability: 46.312466 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.55
• LOG S: -7.29
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2