3-(pyridin-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 685137
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H25N5OS/c25-19(18-13-17(22-23-18)16-3-1-2-8-20-16)21-14-4-9-24(10-5-14)15-6-11-26-12-7-15/h1-3,8,13-15H,4-7,9-12H2,(H,21,25)(H,22,23)
• InChIKey: NKDLLZKCKAGKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(pyridin-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-pyridin-2-yl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.653317
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0014768
• LogD (pH = 7.4): -0.6512357
• Log P: 0.3978362
• Molar Refractivity: 105.7375 cm^3
• Polarizability: 41.58472 Å^3
• Polar Surface Area: 73.91 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: 0.2
• LOG S: -3.39
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4