3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-methyl-1-(2-methyl-5-sulfamoylphenyl)urea

• ChemBase ID: 704957
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(CCCn2nc(cc2C)C)C)c(cc1)C)N
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C17H25N5O3S/c1-12-6-7-15(26(18,24)25)11-16(12)19-17(23)21(4)8-5-9-22-14(3)10-13(2)20-22/h6-7,10-11H,5,8-9H2,1-4H3,(H,19,23)(H2,18,24,25)
• InChIKey: BUKNEIVPIRNJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-methyl-1-(2-methyl-5-sulfamoylphenyl)urea
• IUPAC Traditional name: 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-1-(2-methyl-5-sulfamoylphenyl)urea
• Synonyms: 3-({[[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino]carbonyl}amino)-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.315383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0616221
• LogD (pH = 7.4): 1.0641812
• Log P: 1.0646871
• Molar Refractivity: 114.1892 cm^3
• Polarizability: 38.878616 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.56
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 6