N-(furan-2-ylmethyl)-4-(1H-pyrazol-3-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 822911
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: N(C(=O)c1ccc(c2n[nH]cc2)cc1)(Cc1occc1)Cc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N(Cc1ccco1)Cc1ccncc1
• InChI: InChI=1S/C21H18N4O2/c26-21(18-5-3-17(4-6-18)20-9-12-23-24-20)25(15-19-2-1-13-27-19)14-16-7-10-22-11-8-16/h1-13H,14-15H2,(H,23,24)
• InChIKey: BCWOXADMLWNYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-(1H-pyrazol-3-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-(1H-pyrazol-3-yl)-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: N-(2-furylmethyl)-4-(1H-pyrazol-3-yl)-N-(4-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.758841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7902732
• LogD (pH = 7.4): 2.898397
• Log P: 2.9000185
• Molar Refractivity: 102.8406 cm^3
• Polarizability: 39.748848 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -1.8
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6