1-phenyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 341312
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C16H16N6O/c23-16(18-12-6-7-14-11(8-12)9-17-19-14)15-10-22(21-20-15)13-4-2-1-3-5-13/h1-5,9-10,12H,6-8H2,(H,17,19)(H,18,23)
• InChIKey: RYEGHXBQEZDSQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-phenyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-phenyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.735402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7638764
• LogD (pH = 7.4): 1.7639722
• Log P: 1.7639914
• Molar Refractivity: 87.0471 cm^3
• Polarizability: 32.4131 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.62
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3