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

• ChemBase ID: 626489
• Molecular Formular: C13H13N5
• Molecular Mass: 239.27582
• Monoisotopic Mass: 239.11709544
• SMILES: n1c(n[nH]c1Cc1n[nH]c2c1cccc2)C1CC1
• Canonical SMILES: c1ccc2c(c1)c(n[nH]2)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H13N5/c1-2-4-10-9(3-1)11(16-15-10)7-12-14-13(18-17-12)8-5-6-8/h1-4,8H,5-7H2,(H,15,16)(H,14,17,18)
• InChIKey: KFAVYARSLJBYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.934895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6680663
• LogD (pH = 7.4): 2.656299
• Log P: 2.6684375
• Molar Refractivity: 69.7488 cm^3
• Polarizability: 26.63503 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: 0.88
• LOG S: -1.7
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3