5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 466272
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H22N6O2/c1-10-7-11(2)22(21-10)9-12-8-14(20-19-12)16(24)18-13-5-3-4-6-17-15(13)23/h7-8,13H,3-6,9H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)/t13-/m0/s1
• InChIKey: HMGMUPJYKINCGI-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S)-2-oxo-3-azepanyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.193288
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.09435648
• LogD (pH = 7.4): 0.03476094
• Log P: 0.09790146
• Molar Refractivity: 101.174 cm^3
• Polarizability: 33.261433 Å^3
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.47
• LOG S: -3.72
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 4