4-{3-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}-4H-1,2,4-triazole

• ChemBase ID: 691468
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(n3cnnc3)ccc1)C2C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1C(C)C)[nH]c1c2cccc1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C23H23N5O/c1-15(2)22-21-19(18-8-3-4-9-20(18)26-21)10-11-28(22)23(29)16-6-5-7-17(12-16)27-13-24-25-14-27/h3-9,12-15,22,26H,10-11H2,1-2H3
• InChIKey: GZQUNKHZYNGPTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(3-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)-1,2,4-triazole
• Synonyms: 1-isopropyl-2-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1610103
• LogD (pH = 7.4): 3.1611443
• Log P: 3.1611462
• Molar Refractivity: 125.395 cm^3
• Polarizability: 44.505733 Å^3
• Polar Surface Area: 66.81 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: 2.73
• LOG S: -4.34
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3