3-(4-hydroxyphenyl)-N-[2-(propylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 621515
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCSCCC
• Canonical SMILES: CCCSCCNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C15H19N3O2S/c1-2-8-21-9-7-16-15(20)14-10-13(17-18-14)11-3-5-12(19)6-4-11/h3-6,10,19H,2,7-9H2,1H3,(H,16,20)(H,17,18)
• InChIKey: CIYKZYRCJXCVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-[2-(propylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-hydroxyphenyl)-N-[2-(propylsulfanyl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-hydroxyphenyl)-N-[2-(propylthio)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.149764
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5690608
• LogD (pH = 7.4): 2.5616093
• Log P: 2.569179
• Molar Refractivity: 86.7908 cm^3
• Polarizability: 33.793327 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.49
• LOG S: -2.12
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7