N-[3-(1H-imidazol-1-yl)propyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase ID: 322805
• Molecular Formular: C12H13N7O
• Molecular Mass: 271.27792
• Monoisotopic Mass: 271.11815807
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCCCn1cncc1
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NCCCn1cncc1
• InChI: InChI=1S/C12H13N7O/c20-12(14-3-1-5-18-7-4-13-9-18)10-2-6-19-11(8-10)15-16-17-19/h2,4,6-9H,1,3,5H2,(H,14,20)
• InChIKey: DBQPPTPYRLXZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]tetrazolo[1,5-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.463636
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6887007
• LogD (pH = 7.4): -0.22453007
• Log P: -0.1558644
• Molar Refractivity: 84.9318 cm^3
• Polarizability: 26.37728 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.94
• LOG S: -1.69
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 5