1-[2-(1H-pyrazol-1-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase ID: 398991
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1c(n2nccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1n1cccn1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H21N5O3S/c22-16(17-9-13-25(23,24)20-10-3-4-11-20)19-14-6-1-2-7-15(14)21-12-5-8-18-21/h1-2,5-8,12H,3-4,9-11,13H2,(H2,17,19,22)
• InChIKey: YGSHBHNBFKECCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-pyrazol-1-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC Traditional name: 1-[2-(pyrazol-1-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• Synonyms: N-[2-(1H-pyrazol-1-yl)phenyl]-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.605216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48541433
• LogD (pH = 7.4): 0.4854663
• Log P: 0.48546958
• Molar Refractivity: 96.4122 cm^3
• Polarizability: 37.248207 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -3.39
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5