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

• ChemBase ID: 537291
• Molecular Formular: C19H24N8O2
• Molecular Mass: 396.44626
• Monoisotopic Mass: 396.20222205
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H24N8O2/c28-19(15-27-18(22-23-24-27)14-25-6-8-29-9-7-25)20-10-17-11-21-26(13-17)12-16-4-2-1-3-5-16/h1-5,11,13H,6-10,12,14-15H2,(H,20,28)
• InChIKey: OPVRXBIHEMTKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763365
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.0947191
• LogD (pH = 7.4): -0.07989477
• Log P: -0.079702474
• Molar Refractivity: 131.4109 cm^3
• Polarizability: 40.619625 Å^3
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 0.03
• LOG S: -2.1
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 8