N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 722787
• Molecular Formular: C15H17N7OS
• Molecular Mass: 343.40678
• Monoisotopic Mass: 343.1215292
• SMILES: c12C(C(=O)N(Cc3cc4c(nsn4)cc3)C)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C15H17N7OS/c1-21(9-10-5-6-12-13(8-10)18-24-17-12)15(23)11-4-2-3-7-22-14(11)16-19-20-22/h5-6,8,11H,2-4,7,9H2,1H3
• InChIKey: HGLVZXVBVVXFJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8351071
• LogD (pH = 7.4): 1.8351073
• Log P: 1.8351073
• Molar Refractivity: 103.0749 cm^3
• Polarizability: 34.62138 Å^3
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.34
• LOG S: -3.3
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 3