1-{2-[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-2-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 364426
• Molecular Formular: C19H25ClFN5O3S
• Molecular Mass: 457.9499032
• Monoisotopic Mass: 457.13506659
• SMILES: S(=O)(=O)(N1C(CCn2nnc(c2)C(=O)NC(C)C)CCCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1S(=O)(=O)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C19H25ClFN5O3S/c1-13(2)22-19(27)18-12-25(24-23-18)10-8-14-5-3-4-9-26(14)30(28,29)15-6-7-17(21)16(20)11-15/h6-7,11-14H,3-5,8-10H2,1-2H3,(H,22,27)
• InChIKey: VYOWAAASZKUPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-2-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-2-yl]ethyl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-{1-[(3-chloro-4-fluorophenyl)sulfonyl]-2-piperidinyl}ethyl)-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8257227
• LogD (pH = 7.4): 2.8257093
• Log P: 2.825723
• Molar Refractivity: 123.828 cm^3
• Polarizability: 43.403038 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.35
• LOG S: -5.49
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5