N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 464483
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C17H24N4O3/c1-12-5-6-16(24-12)14-10-15(20-19-14)17(23)18-7-9-21-8-3-2-4-13(21)11-22/h5-6,10,13,22H,2-4,7-9,11H2,1H3,(H,18,23)(H,19,20)
• InChIKey: NTTDYRAZEMNUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.76635
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.606011
• LogD (pH = 7.4): 0.12989546
• Log P: 0.45225725
• Molar Refractivity: 92.0264 cm^3
• Polarizability: 35.724197 Å^3
• Polar Surface Area: 94.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.67
• LOG S: -2.2
• Polar Surface Area: 94.39 Å^2
• Rotatable Bonds: 6