3-(3-methoxyphenyl)-N-(thiolan-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 497841
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC1CCSC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC1CSCC1
• InChI: InChI=1S/C15H17N3O2S/c1-20-12-4-2-3-10(7-12)13-8-14(18-17-13)15(19)16-11-5-6-21-9-11/h2-4,7-8,11H,5-6,9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: GVCLYCWLTCXEKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-(thiolan-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(3-methoxyphenyl)-N-(thiolan-3-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-(tetrahydro-3-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.356792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7838686
• LogD (pH = 7.4): 1.7792909
• Log P: 1.7839447
• Molar Refractivity: 84.5671 cm^3
• Polarizability: 33.139534 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.78
• LOG S: -2.08
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4