N-(2-methanesulfonamidoethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 378933
• Molecular Formular: C14H18N4O4S
• Molecular Mass: 338.38212
• Monoisotopic Mass: 338.10487608
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCNS(=O)(=O)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C14H18N4O4S/c1-22-11-5-3-4-10(8-11)13-12(9-16-18-13)14(19)15-6-7-17-23(2,20)21/h3-5,8-9,17H,6-7H2,1-2H3,(H,15,19)(H,16,18)
• InChIKey: VOTGYEVHNNTZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonamidoethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(2-methanesulfonamidoethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-{2-[(methylsulfonyl)amino]ethyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.747807
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.25599605
• LogD (pH = 7.4): -0.25787568
• Log P: -0.2559478
• Molar Refractivity: 85.9425 cm^3
• Polarizability: 34.316666 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.11
• LOG S: -2.88
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 6