N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 509175
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: c1([nH]nc(c1)CCC)C(=O)N[C@@H]1[C@H](C(=O)N)CC=CC1
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)N[C@H]1CC=CC[C@H]1C(=O)N
• InChI: InChI=1S/C14H20N4O2/c1-2-5-9-8-12(18-17-9)14(20)16-11-7-4-3-6-10(11)13(15)19/h3-4,8,10-11H,2,5-7H2,1H3,(H2,15,19)(H,16,20)(H,17,18)/t10-,11+/m1/s1
• InChIKey: SRIOVNCIJUJPBC-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1S*,6R*)-6-(aminocarbonyl)cyclohex-3-en-1-yl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.793729
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5571327
• LogD (pH = 7.4): 0.55557096
• Log P: 0.5572802
• Molar Refractivity: 77.4563 cm^3
• Polarizability: 28.582237 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.59
• LOG S: -2.58
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 5