N-(1-methanesulfonylpiperidin-4-yl)-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 333019
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2cc(n[nH]2)c2ncccc2)CC1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H19N5O3S/c1-24(22,23)20-8-5-11(6-9-20)17-15(21)14-10-13(18-19-14)12-4-2-3-7-16-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,17,21)(H,18,19)
• InChIKey: KOFCFDINPRVSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.855056
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.77846587
• LogD (pH = 7.4): -0.7928579
• Log P: -0.7782599
• Molar Refractivity: 89.1566 cm^3
• Polarizability: 35.701553 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.91
• LOG S: -2.28
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 3