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

• ChemBase ID: 742732
• Molecular Formular: C21H26N6O3S
• Molecular Mass: 442.53454
• Monoisotopic Mass: 442.17870972
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CCC(n2nnc(c2)C(=O)NCC(C)C)CC1
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)S(=O)(=O)c1cccc2c1nccc2)C
• InChI: InChI=1S/C21H26N6O3S/c1-15(2)13-23-21(28)18-14-27(25-24-18)17-8-11-26(12-9-17)31(29,30)19-7-3-5-16-6-4-10-22-20(16)19/h3-7,10,14-15,17H,8-9,11-13H2,1-2H3,(H,23,28)
• InChIKey: WZCNIIZZAWDEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7219925
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7456157
• LogD (pH = 7.4): 1.7456015
• Log P: 1.7456199
• Molar Refractivity: 128.0593 cm^3
• Polarizability: 46.453114 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.97
• LOG S: -4.77
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 4