5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-1,2,3-triazole

• ChemBase ID: 398473
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1[nH]nnc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)c1cnn[nH]1
• InChI: InChI=1S/C14H13N5O/c20-14(12-7-15-18-17-12)19-6-5-10-9-3-1-2-4-11(9)16-13(10)8-19/h1-4,7,16H,5-6,8H2,(H,15,17,18)
• InChIKey: ILDVKAOJCCYCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-3H-1,2,3-triazole
• Synonyms: 2-(1H-1,2,3-triazol-5-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.1258264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.80791795
• LogD (pH = 7.4): -0.23475832
• Log P: 0.89767224
• Molar Refractivity: 75.7379 cm^3
• Polarizability: 28.685377 Å^3
• Polar Surface Area: 77.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 2
• Log P: 0.26
• LOG S: -2.68
• Polar Surface Area: 77.67 Å^2