N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 858715
• Molecular Formular: C21H28N8O2
• Molecular Mass: 424.49942
• Monoisotopic Mass: 424.23352218
• SMILES: c1(n(nnn1)CCCC(=O)NCc1cn(nc1)Cc1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(NCc1cnn(c1)Cc1ccccc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H28N8O2/c30-21(22-13-19-14-23-28(16-19)15-18-5-2-1-3-6-18)7-4-8-29-20(24-25-26-29)17-27-9-11-31-12-10-27/h1-3,5-6,14,16H,4,7-13,15,17H2,(H,22,30)
• InChIKey: SGWAHJYUGYNIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.127439
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.3976451
• LogD (pH = 7.4): 0.44532847
• Log P: 0.44597146
• Molar Refractivity: 140.8653 cm^3
• Polarizability: 44.28939 Å^3
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 0.46
• LOG S: -2.7
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 10