3-acetyl-N-[(1-benzylpyrrolidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 839728
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-13(23)16-9-17(21-20-16)18(24)19-10-15-7-8-22(12-15)11-14-5-3-2-4-6-14/h2-6,9,15H,7-8,10-12H2,1H3,(H,19,24)(H,20,21)
• InChIKey: GOIXEZVICODMQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-[(1-benzylpyrrolidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(1-benzylpyrrolidin-3-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-acetyl-N-[(1-benzylpyrrolidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6577287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7618738
• LogD (pH = 7.4): -0.14693679
• Log P: 0.08903427
• Molar Refractivity: 93.8107 cm^3
• Polarizability: 35.165302 Å^3
• Polar Surface Area: 78.09 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: -0.19
• LOG S: -2.73
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6