N-[(3S)-1-benzylpyrrolidin-3-yl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase ID: 710019
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1COCC2)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c23-18(17-15-12-24-9-7-16(15)20-21-17)19-14-6-8-22(11-14)10-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,23)(H,20,21)/t14-/m0/s1
• InChIKey: KAWFFXUPLRYCFS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpyrrolidin-3-yl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3S)-1-benzylpyrrolidin-3-yl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• Synonyms: N-[(3S)-1-benzylpyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.665743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3351555
• LogD (pH = 7.4): 0.4081371
• Log P: 0.7295167
• Molar Refractivity: 93.4114 cm^3
• Polarizability: 34.984715 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.28
• LOG S: -2.65
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4