3-(3-methoxyphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 848554
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C17H19N5O2S/c1-22-8-6-19-17(22)25-9-7-18-16(23)15-11-14(20-21-15)12-4-3-5-13(10-12)24-2/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: ODASOTVXXSYXJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(3-methoxyphenyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9291444
• LogD (pH = 7.4): 2.0993612
• Log P: 2.1068604
• Molar Refractivity: 99.2013 cm^3
• Polarizability: 38.361282 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -2.89
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7