N-(oxolan-2-ylmethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 497846
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n1(nccc1)Cc1cc(C(=O)NCC2OCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCC1CCCO1
• InChI: InChI=1S/C16H19N3O2/c20-16(17-11-15-6-2-9-21-15)14-5-1-4-13(10-14)12-19-8-3-7-18-19/h1,3-5,7-8,10,15H,2,6,9,11-12H2,(H,17,20)
• InChIKey: IEFWERCGHPGKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: 3-(1H-pyrazol-1-ylmethyl)-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8902855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6183609
• LogD (pH = 7.4): 1.6184828
• Log P: 1.6184844
• Molar Refractivity: 91.8038 cm^3
• Polarizability: 30.496662 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -4.01
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5