1-[2-(1-cyclopropanecarbonylpiperidin-2-yl)ethyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 786667
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(nnn(c1)CCC1N(C(=O)C2CC2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1C(=O)C1CC1)C
• InChI: InChI=1S/C17H27N5O2/c1-12(2)18-16(23)15-11-21(20-19-15)10-8-14-5-3-4-9-22(14)17(24)13-6-7-13/h11-14H,3-10H2,1-2H3,(H,18,23)
• InChIKey: OSGMFOXKDQZDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-cyclopropanecarbonylpiperidin-2-yl)ethyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(1-cyclopropanecarbonylpiperidin-2-yl)ethyl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[1-(cyclopropylcarbonyl)-2-piperidinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2492067
• LogD (pH = 7.4): 1.249194
• Log P: 1.2492077
• Molar Refractivity: 102.456 cm^3
• Polarizability: 34.678116 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -4.24
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5