N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 519408
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: N(C(=O)c1ccc(c2n[nH]cc2)cc1)([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1cc[nH]n1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C16H19N3O3/c1-2-19(14-9-22-10-15(14)20)16(21)12-5-3-11(4-6-12)13-7-8-17-18-13/h3-8,14-15,20H,2,9-10H2,1H3,(H,17,18)/t14-,15-/m0/s1
• InChIKey: DQXXQKBNGMELOP-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.687358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.176089
• LogD (pH = 7.4): 1.1762354
• Log P: 1.1762376
• Molar Refractivity: 82.8372 cm^3
• Polarizability: 32.54705 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -2.67
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4