1-[(2E)-3-phenylprop-2-en-1-yl]-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazine

• ChemBase ID: 479059
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n12c(nnn1)ccc(C(=O)N1CCN(CC1)C/C=C/c1ccccc1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H20N6O/c26-19(17-8-9-18-20-21-22-25(18)15-17)24-13-11-23(12-14-24)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/b7-4+
• InChIKey: CUROHAYBVYQUKW-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazine
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazine
• Synonyms: 6-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}carbonyl)tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4181168
• LogD (pH = 7.4): 2.2491386
• Log P: 2.2824333
• Molar Refractivity: 114.0039 cm^3
• Polarizability: 37.48102 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.67
• LOG S: -2.31
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 4