5-cyclopropyl-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 696413
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(n[nH]c(c1)C1CC1)C(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C18H23N3OS/c1-13-4-8-15(9-5-13)23-11-3-10-21(2)18(22)17-12-16(19-20-17)14-6-7-14/h4-5,8-9,12,14H,3,6-7,10-11H2,1-2H3,(H,19,20)
• InChIKey: SWPXHLSKVQBQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1H-pyrazole-3-carboxamide
• Synonyms: 5-cyclopropyl-N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.281241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4841332
• LogD (pH = 7.4): 3.4835877
• Log P: 3.4841444
• Molar Refractivity: 97.392 cm^3
• Polarizability: 36.46155 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.66
• LOG S: -3.87
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7