N-[(3-methyl-1H-pyrazol-5-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase ID: 451324
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(oc(C(=O)NCc2[nH]nc(c2)C)cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCc1[nH]nc(c1)C)N1CCCCC1
• InChI: InChI=1S/C17H24N4O2/c1-12-10-14(20-19-12)11-18-17(22)16-7-6-15(23-16)13(2)21-8-4-3-5-9-21/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: KLIUIGLCULWGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• Synonyms: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-5-(1-piperidin-1-ylethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1851099
• LogD (pH = 7.4): 0.58364385
• Log P: 1.3161763
• Molar Refractivity: 90.174 cm^3
• Polarizability: 33.732162 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -2.97
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5