(2R,6R)-2,6-bis(prop-2-en-1-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase ID: 403652
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c12n(nnn1)ccc(C(=O)N1[C@@H](C=CC[C@H]1CC=C)CC=C)c2
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccn2c(c1)nnn2)CC=C
• InChI: InChI=1S/C17H19N5O/c1-3-6-14-8-5-9-15(7-4-2)22(14)17(23)13-10-11-21-16(12-13)18-19-20-21/h3-5,8,10-12,14-15H,1-2,6-7,9H2/t14-,15-/m1/s1
• InChIKey: HXIMTDZUVAHEFA-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-2,6-bis(prop-2-en-1-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: (2R,6R)-2,6-bis(prop-2-en-1-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-dihydro-2H-pyridine
• Synonyms: 7-{[(2R*,6R*)-2,6-diallyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.904633
• LogD (pH = 7.4): 2.904633
• Log P: 2.904633
• Molar Refractivity: 103.303 cm^3
• Polarizability: 33.17347 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -2.87
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 5