N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 724831
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N([C@H]1COC[C@@H]1O)CC
• InChI: InChI=1S/C13H21N3O3/c1-3-5-9-6-10(15-14-9)13(18)16(4-2)11-7-19-8-12(11)17/h6,11-12,17H,3-5,7-8H2,1-2H3,(H,14,15)/t11-,12-/m0/s1
• InChIKey: TZQRIXCXRDWEML-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7608185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33949387
• LogD (pH = 7.4): 0.33779433
• Log P: 0.33963767
• Molar Refractivity: 71.7699 cm^3
• Polarizability: 27.112543 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.52
• LOG S: -2.02
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5