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

• ChemBase ID: 638184
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: c12n(nnn1)ccc(c2)C(=O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C16H17N5O3S/c1-3-14(11-4-6-13(7-5-11)25(2,23)24)17-16(22)12-8-9-21-15(10-12)18-19-20-21/h4-10,14H,3H2,1-2H3,(H,17,22)
• InChIKey: SGKMJLLOOWEZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methanesulfonylphenyl)propyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-[1-(4-methanesulfonylphenyl)propyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• Synonyms: N-{1-[4-(methylsulfonyl)phenyl]propyl}tetrazolo[1,5-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468699
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.381128
• LogD (pH = 7.4): 1.3811277
• Log P: 1.3811281
• Molar Refractivity: 105.6849 cm^3
• Polarizability: 35.530823 Å^3
• Polar Surface Area: 106.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.2
• LOG S: -3.3
• Polar Surface Area: 106.32 Å^2
• Rotatable Bonds: 5