3-(pyridin-4-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 492340
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H19N5O3S/c21-15(17-7-10-24(22,23)20-8-1-2-9-20)14-11-13(18-19-14)12-3-5-16-6-4-12/h3-6,11H,1-2,7-10H2,(H,17,21)(H,18,19)
• InChIKey: AQXOBOXRZJBKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(pyridin-4-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-pyridin-4-yl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.338473
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.62325567
• LogD (pH = 7.4): -0.61925167
• Log P: -0.6142851
• Molar Refractivity: 89.7614 cm^3
• Polarizability: 35.693348 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.69
• LOG S: -2.47
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 5