3-cyclopropyl-N-[2-(methylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 548305
• Molecular Formular: C10H15N3OS
• Molecular Mass: 225.3106
• Monoisotopic Mass: 225.09358312
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C10H15N3OS/c1-15-5-4-11-10(14)9-6-8(12-13-9)7-2-3-7/h6-7H,2-5H2,1H3,(H,11,14)(H,12,13)
• InChIKey: WXIWCFWGPPOGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-[2-(methylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[2-(methylsulfanyl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-[2-(methylthio)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.71625
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.975164
• LogD (pH = 7.4): 0.97324127
• Log P: 0.9752828
• Molar Refractivity: 62.7146 cm^3
• Polarizability: 23.29789 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.71
• LOG S: -3.74
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4