N-{1-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase ID: 722477
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c1(n(ncc1)C1CCN(CC=C(C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: CC(=CCN1CCC(CC1)n1nccc1NC(=O)C1COCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-14(2)4-9-21-10-5-16(6-11-21)22-17(3-8-19-22)20-18(23)15-7-12-24-13-15/h3-4,8,15-16H,5-7,9-13H2,1-2H3,(H,20,23)
• InChIKey: RVRHPSIGYLFWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• Synonyms: N-{1-[1-(3-methyl-2-buten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7933155
• LogD (pH = 7.4): -0.09511656
• Log P: 1.248504
• Molar Refractivity: 107.6427 cm^3
• Polarizability: 36.401123 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -3.81
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5