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

• ChemBase ID: 525141
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: Cc1cc(n(n1)CCOCC)C(=O)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C13H22N4O2/c1-3-19-7-6-17-12(8-9(2)16-17)13(18)15-11-5-4-10(11)14/h8,10-11H,3-7,14H2,1-2H3,(H,15,18)/t10-,11+/m1/s1
• InChIKey: QWBAEBCZJLIWBF-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.510557
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3901317
• LogD (pH = 7.4): -2.252429
• Log P: -0.43502623
• Molar Refractivity: 84.0288 cm^3
• Polarizability: 27.907444 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.97
• LOG S: -1.62
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 6