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

• ChemBase ID: 463387
• Molecular Formular: C15H22N6OS
• Molecular Mass: 334.43978
• Monoisotopic Mass: 334.15758035
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H22N6OS/c1-10-11(2)23-13(17-10)7-5-8-16-15(22)12-6-3-4-9-21-14(12)18-19-20-21/h12H,3-9H2,1-2H3,(H,16,22)
• InChIKey: LTUCDSMFNRBQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.073172
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5014291
• LogD (pH = 7.4): 1.5026507
• Log P: 1.5026664
• Molar Refractivity: 101.3334 cm^3
• Polarizability: 33.333828 Å^3
• Polar Surface Area: 85.59 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: 0.77
• LOG S: -2.3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5