N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 517763
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: c1(n(ncc1)CCC)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: CCCn1nccc1C(=O)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C13H22N4O2/c1-2-7-17-11(4-6-16-17)13(19)15-8-10-3-5-14-9-12(10)18/h4,6,10,12,14,18H,2-3,5,7-9H2,1H3,(H,15,19)/t10-,12+/m0/s1
• InChIKey: MOTFXVPKUVYEJY-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-propylpyrazole-3-carboxamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-1-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.179403
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.814573
• LogD (pH = 7.4): -2.6584914
• Log P: -0.65423423
• Molar Refractivity: 84.3237 cm^3
• Polarizability: 27.914885 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.12
• LOG S: -1.5
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5