N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase ID: 325017
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c12n(nnn1)ccc(c2)C(=O)NC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CNC(=O)c1ccn2c(c1)nnn2)/CCC=C(C)C
• InChI: InChI=1S/C16H21N5O/c1-12(2)5-4-6-13(3)7-9-17-16(22)14-8-10-21-15(11-14)18-19-20-21/h5,7-8,10-11H,4,6,9H2,1-3H3,(H,17,22)/b13-7+
• InChIKey: HLPFPVYBCHVSFB-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• Synonyms: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]tetrazolo[1,5-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.471856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.898209
• LogD (pH = 7.4): 2.898209
• Log P: 2.8982093
• Molar Refractivity: 101.0467 cm^3
• Polarizability: 32.302532 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -3.85
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 6