3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-[(1-methanesulfonylpiperidin-3-yl)methyl]urea

• ChemBase ID: 776094
• Molecular Formular: C12H22N6O3S
• Molecular Mass: 330.40648
• Monoisotopic Mass: 330.14740959
• SMILES: S(=O)(=O)(N1CC(CNC(=O)Nc2nnn(c2)CC)CCC1)C
• Canonical SMILES: CCn1nnc(c1)NC(=O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C12H22N6O3S/c1-3-17-9-11(15-16-17)14-12(19)13-7-10-5-4-6-18(8-10)22(2,20)21/h9-10H,3-8H2,1-2H3,(H2,13,14,19)
• InChIKey: DIRCFDOWVGNIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-[(1-methanesulfonylpiperidin-3-yl)methyl]urea
• IUPAC Traditional name: 3-(1-ethyl-1,2,3-triazol-4-yl)-1-[(1-methanesulfonylpiperidin-3-yl)methyl]urea
• Synonyms: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-N'-{[1-(methylsulfonyl)piperidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.925093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.64976853
• LogD (pH = 7.4): -0.64989
• Log P: -0.6497668
• Molar Refractivity: 94.8594 cm^3
• Polarizability: 31.673588 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.63
• LOG S: -2.38
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 4