1-phenyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1H-1,2,3-triazole

• ChemBase ID: 547448
• Molecular Formular: C20H19N5
• Molecular Mass: 329.39836
• Monoisotopic Mass: 329.16404563
• SMILES: n1n(cc(n1)CN1Cc2c(c3c([nH]2)cccc3)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H19N5/c1-2-6-16(7-3-1)25-13-15(22-23-25)12-24-11-10-18-17-8-4-5-9-19(17)21-20(18)14-24/h1-9,13,21H,10-12,14H2
• InChIKey: ITWKMNNEXOVUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.447886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3565137
• LogD (pH = 7.4): 3.4823172
• Log P: 3.484182
• Molar Refractivity: 99.6834 cm^3
• Polarizability: 39.481373 Å^3
• Polar Surface Area: 49.74 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: 3.01
• LOG S: -3.17
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3