N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-indazole-3-carboxamide

• ChemBase ID: 852252
• Molecular Formular: C12H12N6OS
• Molecular Mass: 288.32828
• Monoisotopic Mass: 288.07933003
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C12H12N6OS/c19-12(13-5-6-20-10-7-14-18-16-10)11-8-3-1-2-4-9(8)15-17-11/h1-4,7H,5-6H2,(H,13,19)(H,15,17)(H,14,16,18)
• InChIKey: KZVKNYQHTAFSRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1H-indazole-3-carboxamide
• Synonyms: N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5545626
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9356028
• LogD (pH = 7.4): 0.71352
• Log P: 0.9393261
• Molar Refractivity: 78.025 cm^3
• Polarizability: 29.761684 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.76
• LOG S: -1.95
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5