N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]furan-2-carboxamide

• ChemBase ID: 547716
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: n1(ncc(c1)NC(=O)c1occc1)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccco1)NCCCOc1cccnc1
• InChI: InChI=1S/C18H19N5O4/c24-17(20-7-3-9-26-15-4-1-6-19-11-15)13-23-12-14(10-21-23)22-18(25)16-5-2-8-27-16/h1-2,4-6,8,10-12H,3,7,9,13H2,(H,20,24)(H,22,25)
• InChIKey: QFXBLRWCEIWYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)pyrazol-4-yl]furan-2-carboxamide
• Synonyms: N-[1-(2-oxo-2-{[3-(3-pyridinyloxy)propyl]amino}ethyl)-1H-pyrazol-4-yl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.017606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13558388
• LogD (pH = 7.4): -0.06669157
• Log P: -0.065708995
• Molar Refractivity: 108.95 cm^3
• Polarizability: 36.491142 Å^3
• Polar Surface Area: 111.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.02
• LOG S: -3.39
• Polar Surface Area: 111.28 Å^2
• Rotatable Bonds: 9