3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(3-methanesulfonamidophenyl)urea

• ChemBase ID: 751575
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCCn2c(C3CC3)ccn2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C17H23N5O3S/c1-26(24,25)21-15-5-2-4-14(12-15)20-17(23)18-9-3-11-22-16(8-10-19-22)13-6-7-13/h2,4-5,8,10,12-13,21H,3,6-7,9,11H2,1H3,(H2,18,20,23)
• InChIKey: MZHNTWIDGUZDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(3-methanesulfonamidophenyl)urea
• IUPAC Traditional name: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(3-methanesulfonamidophenyl)urea
• Synonyms: N-{3-[({[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.482452
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.38676962
• LogD (pH = 7.4): 0.3839258
• Log P: 0.3870972
• Molar Refractivity: 111.3785 cm^3
• Polarizability: 38.342888 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.92
• LOG S: -3.59
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 7