N-[(2S)-oxolan-2-ylmethyl]-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 790275
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)NC[C@H]1OCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)c1ccccc1)NC[C@@H]1CCCO1
• InChI: InChI=1S/C15H17N3O2/c19-15(16-10-12-7-4-8-20-12)14-9-13(17-18-14)11-5-2-1-3-6-11/h1-3,5-6,9,12H,4,7-8,10H2,(H,16,19)(H,17,18)/t12-/m0/s1
• InChIKey: HMKPXYOGKIEWHZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-oxolan-2-ylmethyl]-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(2S)-oxolan-2-ylmethyl]-5-phenyl-1H-pyrazole-3-carboxamide
• Synonyms: 5-phenyl-N-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.068683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7232959
• LogD (pH = 7.4): 1.7144248
• Log P: 1.723412
• Molar Refractivity: 76.6169 cm^3
• Polarizability: 30.088926 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.57
• LOG S: -3.37
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4