1-methyl-5-phenyl-N-[2-(propan-2-ylsulfanyl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 594348
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)NCCSC(C)C
• Canonical SMILES: CC(SCCNC(=O)c1cc(n(n1)C)c1ccccc1)C
• InChI: InChI=1S/C16H21N3OS/c1-12(2)21-10-9-17-16(20)14-11-15(19(3)18-14)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,17,20)
• InChIKey: BYNSHSDMBJNAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-phenyl-N-[2-(propan-2-ylsulfanyl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(isopropylsulfanyl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide
• Synonyms: N-[2-(isopropylthio)ethyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.786694
• LogD (pH = 7.4): 2.7866952
• Log P: 2.7866952
• Molar Refractivity: 99.9699 cm^3
• Polarizability: 34.964462 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.26
• LOG S: -3.34
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6