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

• ChemBase ID: 355047
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: c12C(C(=O)N(Cc3nccs3)Cc3ccccc3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C18H20N6OS/c25-18(15-8-4-5-10-24-17(15)20-21-22-24)23(13-16-19-9-11-26-16)12-14-6-2-1-3-7-14/h1-3,6-7,9,11,15H,4-5,8,10,12-13H2
• InChIKey: ZINRKUDNGIQKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.147717
• LogD (pH = 7.4): 2.1479082
• Log P: 2.1479106
• Molar Refractivity: 111.7405 cm^3
• Polarizability: 37.523712 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.94
• LOG S: -3.54
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5