N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2H-indazol-7-amine

• ChemBase ID: 269633
• Molecular Formular: C12H13N5
• Molecular Mass: 227.26512
• Monoisotopic Mass: 227.11709544
• SMILES: c12c(c[nH]n1)cccc2NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNc1cccc2c1n[nH]c2
• InChI: InChI=1S/C12H13N5/c1-17-8-9(6-15-17)5-13-11-4-2-3-10-7-14-16-12(10)11/h2-4,6-8,13H,5H2,1H3,(H,14,16)
• InChIKey: JETQOAMVVBRLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2H-indazol-7-amine
• IUPAC Traditional name: N-[(1-methylpyrazol-4-yl)methyl]-2H-indazol-7-amine
• Synonyms: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2H-indazol-7-amine

Database IDs

• MDL Number: MFCD12041331
• PubChem SID: 164325543
• PubChem CID: 43730799

CALCULATED PROPERTIES

• Acid pKa: 15.226582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.277676
• LogD (pH = 7.4): 1.2778658
• Log P: 1.2778682
• Molar Refractivity: 79.5334 cm^3
• Polarizability: 25.791838 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.375

Product Information

• Purity: 95%