methyl N-{4-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]phenyl}carbamate

• ChemBase ID: 593090
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: c1(cn(nc1)CCO)c1ccc(NC(=O)OC)cc1
• Canonical SMILES: OCCn1ncc(c1)c1ccc(cc1)NC(=O)OC
• InChI: InChI=1S/C13H15N3O3/c1-19-13(18)15-12-4-2-10(3-5-12)11-8-14-16(9-11)6-7-17/h2-5,8-9,17H,6-7H2,1H3,(H,15,18)
• InChIKey: WSZCOGUVQKAVCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{4-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]phenyl}carbamate
• IUPAC Traditional name: methyl N-{4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl}carbamate
• Synonyms: methyl {4-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]phenyl}carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.970101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.215177
• LogD (pH = 7.4): 1.2152289
• Log P: 1.2152307
• Molar Refractivity: 82.8765 cm^3
• Polarizability: 27.875038 Å^3
• Polar Surface Area: 76.38 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: 1.35
• LOG S: -2.26
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5