1-ethyl-3-(propan-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 761402
• Molecular Formular: C19H28N4OS
• Molecular Mass: 360.51682
• Monoisotopic Mass: 360.19838254
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCCN(C1)Cc1cccs1)C(C)C
• InChI: InChI=1S/C19H28N4OS/c1-4-23-18(11-17(21-23)14(2)3)19(24)20-15-7-5-9-22(12-15)13-16-8-6-10-25-16/h6,8,10-11,14-15H,4-5,7,9,12-13H2,1-3H3,(H,20,24)
• InChIKey: BXFRNKIFMSZEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(propan-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-5-isopropyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrazole-3-carboxamide
• Synonyms: 1-ethyl-3-isopropyl-N-[1-(2-thienylmethyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.502893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93897575
• LogD (pH = 7.4): 2.677185
• Log P: 3.2486873
• Molar Refractivity: 114.0883 cm^3
• Polarizability: 39.117737 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.78
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6