1-(3-methanesulfonamidophenyl)-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase ID: 687702
• Molecular Formular: C14H20N6O3S
• Molecular Mass: 352.412
• Monoisotopic Mass: 352.13175953
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCc2n(cnn2)CCC)ccc1)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C14H20N6O3S/c1-3-7-20-10-16-18-13(20)9-15-14(21)17-11-5-4-6-12(8-11)19-24(2,22)23/h4-6,8,10,19H,3,7,9H2,1-2H3,(H2,15,17,21)
• InChIKey: RHAJDIXGRVVWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methanesulfonamidophenyl)-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC Traditional name: 1-(3-methanesulfonamidophenyl)-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]urea
• Synonyms: N-{3-[({[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.482362
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7042083
• LogD (pH = 7.4): -0.7072197
• Log P: -0.7040498
• Molar Refractivity: 92.4575 cm^3
• Polarizability: 34.55985 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.77
• LOG S: -2.43
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 6