N-(propan-2-yl)-1-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 851703
• Molecular Formular: C18H24N6O2S
• Molecular Mass: 388.48716
• Monoisotopic Mass: 388.16814504
• SMILES: c1(nnn(c1)C1CCN(C(=O)CSc2ncccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)C(=O)CSc1ccccn1)C
• InChI: InChI=1S/C18H24N6O2S/c1-13(2)20-18(26)15-11-24(22-21-15)14-6-9-23(10-7-14)17(25)12-27-16-5-3-4-8-19-16/h3-5,8,11,13-14H,6-7,9-10,12H2,1-2H3,(H,20,26)
• InChIKey: LBDYPFIKEYOSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-{1-[(2-pyridinylthio)acetyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.87287575
• LogD (pH = 7.4): 0.87567353
• Log P: 0.87572336
• Molar Refractivity: 116.3732 cm^3
• Polarizability: 39.800976 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.32
• LOG S: -4.58
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5