3-ethyl-1-(3-methanesulfonamido-4-methoxyphenyl)-3-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase ID: 425266
• Molecular Formular: C16H23N5O4S
• Molecular Mass: 381.44992
• Monoisotopic Mass: 381.14707524
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(CCn2nccc2)CC)ccc1OC)C
• Canonical SMILES: CCN(C(=O)Nc1ccc(c(c1)NS(=O)(=O)C)OC)CCn1cccn1
• InChI: InChI=1S/C16H23N5O4S/c1-4-20(10-11-21-9-5-8-17-21)16(22)18-13-6-7-15(25-2)14(12-13)19-26(3,23)24/h5-9,12,19H,4,10-11H2,1-3H3,(H,18,22)
• InChIKey: PBZXDAKKPPYQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(3-methanesulfonamido-4-methoxyphenyl)-3-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC Traditional name: 3-ethyl-1-(3-methanesulfonamido-4-methoxyphenyl)-3-[2-(pyrazol-1-yl)ethyl]urea
• Synonyms: N-{5-[({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}carbonyl)amino]-2-methoxyphenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.493579
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12260409
• LogD (pH = 7.4): -0.09194236
• Log P: 0.12661958
• Molar Refractivity: 110.2785 cm^3
• Polarizability: 38.017612 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -2.73
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 7