N-[(1S,2R)-2-aminocyclobutyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 744429
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C15H18N4O2/c1-21-10-4-2-9(3-5-10)13-8-14(19-18-13)15(20)17-12-7-6-11(12)16/h2-5,8,11-12H,6-7,16H2,1H3,(H,17,20)(H,18,19)/t11-,12+/m1/s1
• InChIKey: DMDJJVDJLFUHOT-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.661063
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0783305
• LogD (pH = 7.4): -0.938619
• Log P: 0.32059363
• Molar Refractivity: 79.6566 cm^3
• Polarizability: 31.601236 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.43
• LOG S: -2.23
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 4