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

• ChemBase ID: 748725
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2cc(n[nH]2)c2oc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O4S/c1-10-3-4-14(23-10)12-9-13(18-17-12)15(20)16-11-5-7-19(8-6-11)24(2,21)22/h3-4,9,11H,5-8H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: YVUYEFCAHCQUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.692592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.68690306
• LogD (pH = 7.4): -0.70768374
• Log P: -0.6866298
• Molar Refractivity: 89.2261 cm^3
• Polarizability: 35.264393 Å^3
• Polar Surface Area: 108.3 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: 0.21
• LOG S: -3.26
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 3