N-(propan-2-yl)-1-[1-(quinoline-8-sulfonyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 859582
• Molecular Formular: C20H24N6O3S
• Molecular Mass: 428.50796
• Monoisotopic Mass: 428.16305966
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CC(n2nnc(c2)C(=O)NC(C)C)CCC1
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCN(C1)S(=O)(=O)c1cccc2c1nccc2)C
• InChI: InChI=1S/C20H24N6O3S/c1-14(2)22-20(27)17-13-26(24-23-17)16-8-5-11-25(12-16)30(28,29)18-9-3-6-15-7-4-10-21-19(15)18/h3-4,6-7,9-10,13-14,16H,5,8,11-12H2,1-2H3,(H,22,27)
• InChIKey: ZBHJCHQYOMLLRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-[1-(quinoline-8-sulfonyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-[1-(quinoline-8-sulfonyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-[1-(8-quinolinylsulfonyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.84098
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7320985
• LogD (pH = 7.4): 1.7320887
• Log P: 1.7321026
• Molar Refractivity: 123.2617 cm^3
• Polarizability: 44.61611 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.5
• LOG S: -4.76
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 3