N-[(1S,2R)-2-carbamoylcyclopentyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 725009
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N[C@@H]1[C@H](C(=O)N)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@H]1CCC[C@H]1C(=O)N)CC(C)C
• InChI: InChI=1S/C16H26N4O2/c1-4-20-14(9-11(19-20)8-10(2)3)16(22)18-13-7-5-6-12(13)15(17)21/h9-10,12-13H,4-8H2,1-3H3,(H2,17,21)(H,18,22)/t12-,13+/m1/s1
• InChIKey: VZTSJSUZFDCISU-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-carbamoylcyclopentyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-carbamoylcyclopentyl]-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-[(1S*,2R*)-2-(aminocarbonyl)cyclopentyl]-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2420545
• LogD (pH = 7.4): 1.2421353
• Log P: 1.2421364
• Molar Refractivity: 96.2519 cm^3
• Polarizability: 32.418625 Å^3
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.42
• LOG S: -1.79
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 6