4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]butanamide

• ChemBase ID: 391918
• Molecular Formular: C17H22F3N7O2
• Molecular Mass: 413.3974896
• Monoisotopic Mass: 413.17870764
• SMILES: c1(n(nnn1)CCCC(=O)NC(C(F)(F)F)c1cnccc1)CN1CCOCC1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H22F3N7O2/c18-17(19,20)16(13-3-1-5-21-11-13)22-15(28)4-2-6-27-14(23-24-25-27)12-26-7-9-29-10-8-26/h1,3,5,11,16H,2,4,6-10,12H2,(H,22,28)
• InChIKey: AVOBVVBYVNXJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]butanamide
• IUPAC Traditional name: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]butanamide
• Synonyms: 4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.098151
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.018608285
• LogD (pH = 7.4): 0.08169759
• Log P: 0.09082917
• Molar Refractivity: 110.3127 cm^3
• Polarizability: 36.502712 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.15
• LOG S: -2.16
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 8