N-(2-hydroxyethyl)-1-(2-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 564361
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cnn(c1)c1ccccc1OC)Cc1ccc(s1)C
• InChI: InChI=1S/C19H21N3O3S/c1-14-7-8-16(26-14)13-21(9-10-23)19(24)15-11-20-22(12-15)17-5-3-4-6-18(17)25-2/h3-8,11-12,23H,9-10,13H2,1-2H3
• InChIKey: WQOHTIWLQPPQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-(2-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-1-(2-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]pyrazole-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-1-(2-methoxyphenyl)-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7924936
• LogD (pH = 7.4): 2.7924986
• Log P: 2.7924988
• Molar Refractivity: 102.6058 cm^3
• Polarizability: 38.926765 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -4.07
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7