3-(2-hydroxyphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 820852
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)N(Cc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C20H21N3O3S/c24-19-6-2-1-5-16(19)17-10-18(22-21-17)20(25)23(11-14-7-9-27-13-14)12-15-4-3-8-26-15/h1-2,5-7,9-10,13,15,24H,3-4,8,11-12H2,(H,21,22)
• InChIKey: ZERZNMUHOYHDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-(tetrahydro-2-furanylmethyl)-N-(3-thienylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.800561
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1482143
• LogD (pH = 7.4): 3.1316729
• Log P: 3.1484377
• Molar Refractivity: 105.2129 cm^3
• Polarizability: 40.789856 Å^3
• Polar Surface Area: 78.45 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: 0.72
• LOG S: -2.03
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6