3-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 776869
• Molecular Formular: C22H21N5O3
• Molecular Mass: 403.43384
• Monoisotopic Mass: 403.16443956
• SMILES: c1([nH]c(=O)[nH]n1)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C22H21N5O3/c1-12-11-13(7-8-17(12)30-2)19-18-15(14-5-3-4-6-16(14)23-18)9-10-27(19)21(28)20-24-22(29)26-25-20/h3-8,11,19,23H,9-10H2,1-2H3,(H2,24,25,26,29)
• InChIKey: YUZQRKOXNSQIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(4-methoxy-3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5440097
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9596484
• LogD (pH = 7.4): 2.7511191
• Log P: 2.9632604
• Molar Refractivity: 111.2495 cm^3
• Polarizability: 43.26844 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -3.21
• Polar Surface Area: 106.87 Å^2
• Rotatable Bonds: 3