1,3-dimethyl-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 520762
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC(C)C)CC2)c(nn(c1)C)C
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)c1cn(nc1C)C)C
• InChI: InChI=1S/C13H22N4O/c1-8(2)14-11-5-6-12(11)15-13(18)10-7-17(4)16-9(10)3/h7-8,11-12,14H,5-6H2,1-4H3,(H,15,18)/t11-,12+/m1/s1
• InChIKey: RAHAJUZPQLGPJV-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-1,3-dimethylpyrazole-4-carboxamide
• Synonyms: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6558292
• LogD (pH = 7.4): -1.7151824
• Log P: 0.5411036
• Molar Refractivity: 82.3012 cm^3
• Polarizability: 27.19165 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.22
• LOG S: -2.52
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4