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

• ChemBase ID: 687175
• Molecular Formular: C15H22N6OS
• Molecular Mass: 334.43978
• Monoisotopic Mass: 334.15758035
• SMILES: c1(nnn(c1)C1CCN(c2nccs2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)c1nccs1)C
• InChI: InChI=1S/C15H22N6OS/c1-11(2)9-17-14(22)13-10-21(19-18-13)12-3-6-20(7-4-12)15-16-5-8-23-15/h5,8,10-12H,3-4,6-7,9H2,1-2H3,(H,17,22)
• InChIKey: ZQPNNCIAXCUUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9838724
• LogD (pH = 7.4): 1.985628
• Log P: 1.985669
• Molar Refractivity: 101.297 cm^3
• Polarizability: 33.44475 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -3.15
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5