1-ethyl-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 562410
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1CCN(Cc2occc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCN(CC1)Cc1ccco1)CC(C)C
• InChI: InChI=1S/C20H30N4O2/c1-4-24-19(13-17(22-24)12-15(2)3)20(25)21-16-7-9-23(10-8-16)14-18-6-5-11-26-18/h5-6,11,13,15-16H,4,7-10,12,14H2,1-3H3,(H,21,25)
• InChIKey: QQOPFJNQOISSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: 1-ethyl-N-[1-(2-furylmethyl)piperidin-4-yl]-3-isobutyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.528181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3046053
• LogD (pH = 7.4): 1.4551551
• Log P: 2.127251
• Molar Refractivity: 114.3852 cm^3
• Polarizability: 39.171566 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.28
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7