3-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1H-indazole

• ChemBase ID: 578836
• Molecular Formular: C13H15N5
• Molecular Mass: 241.2917
• Monoisotopic Mass: 241.13274551
• SMILES: c1(c2nc(n[nH]2)CC(C)C)n[nH]c2c1cccc2
• Canonical SMILES: CC(Cc1n[nH]c(n1)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C13H15N5/c1-8(2)7-11-14-13(18-16-11)12-9-5-3-4-6-10(9)15-17-12/h3-6,8H,7H2,1-2H3,(H,15,17)(H,14,16,18)
• InChIKey: ISFCLNNFBPGXRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1H-indazole
• IUPAC Traditional name: 3-[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]-1H-indazole
• Synonyms: 3-(3-isobutyl-1H-1,2,4-triazol-5-yl)-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.128205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3666031
• LogD (pH = 7.4): 3.295433
• Log P: 3.3676026
• Molar Refractivity: 82.0651 cm^3
• Polarizability: 28.161263 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.45
• LOG S: -3.9
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3