3-(3-methoxyphenyl)-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 850678
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C15H19N3O2S/c1-20-12-6-3-5-11(9-12)14-13(10-17-18-14)15(19)16-7-4-8-21-2/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: NEYUREDUOUHQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-methoxyphenyl)-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-[3-(methylthio)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.761776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2353394
• LogD (pH = 7.4): 2.2335167
• Log P: 2.2353868
• Molar Refractivity: 86.7852 cm^3
• Polarizability: 33.867435 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.87
• LOG S: -3.02
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7