N-(oxan-2-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 617989
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCC1OCCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCC1CCCCO1
• InChI: InChI=1S/C17H21N3O3/c21-17(18-11-15-8-4-5-9-22-15)16-10-13(19-20-16)12-23-14-6-2-1-3-7-14/h1-3,6-7,10,15H,4-5,8-9,11-12H2,(H,18,21)(H,19,20)
• InChIKey: XYWGZJBNJCLUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-2-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(oxan-2-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-(phenoxymethyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0874522
• LogD (pH = 7.4): 2.0794094
• Log P: 2.087557
• Molar Refractivity: 87.1575 cm^3
• Polarizability: 33.117645 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -4.87
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6