5-amino-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 367907
• Molecular Formular: C11H16N6O
• Molecular Mass: 248.28434
• Monoisotopic Mass: 248.13855916
• SMILES: c1(cc([nH]n1)N)C(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C11H16N6O/c1-3-7(10-13-5-6(2)14-10)15-11(18)8-4-9(12)17-16-8/h4-5,7H,3H2,1-2H3,(H,13,14)(H,15,18)(H3,12,16,17)
• InChIKey: DRRXUEACEBAWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.738384
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.68051594
• LogD (pH = 7.4): -0.11847443
• Log P: -0.1002121
• Molar Refractivity: 67.806 cm^3
• Polarizability: 24.864714 Å^3
• Polar Surface Area: 112.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: -0.98
• LOG S: -1.49
• Polar Surface Area: 112.48 Å^2
• Rotatable Bonds: 4