1-(propan-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 418135
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: n1c(C(=O)NC2CCN(Cc3sccc3)CC2)ccn1C(C)C
• Canonical SMILES: O=C(c1ccn(n1)C(C)C)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H24N4OS/c1-13(2)21-10-7-16(19-21)17(22)18-14-5-8-20(9-6-14)12-15-4-3-11-23-15/h3-4,7,10-11,13-14H,5-6,8-9,12H2,1-2H3,(H,18,22)
• InChIKey: KBSQMYRBVFXMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrazole-3-carboxamide
• Synonyms: 1-isopropyl-N-[1-(2-thienylmethyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5103272
• LogD (pH = 7.4): 1.2523769
• Log P: 2.2988162
• Molar Refractivity: 104.6855 cm^3
• Polarizability: 35.522724 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.71
• LOG S: -2.23
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5