N-(2H-1,3-benzodioxol-5-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase ID: 546409
• Molecular Formular: C14H11N5O3
• Molecular Mass: 297.26884
• Monoisotopic Mass: 297.08618924
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H11N5O3/c20-14(10-2-4-13-16-17-18-19(13)7-10)15-6-9-1-3-11-12(5-9)22-8-21-11/h1-5,7H,6,8H2,(H,15,20)
• InChIKey: SHBDBEHOGHTOTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)tetrazolo[1,5-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.558807
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2249554
• LogD (pH = 7.4): 1.2249553
• Log P: 1.2249556
• Molar Refractivity: 88.5054 cm^3
• Polarizability: 28.35865 Å^3
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.9
• LOG S: -2.14
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 3