N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide

• ChemBase ID: 544202
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: n1nn(cn1)CCCC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CCCn1cnnn1
• InChI: InChI=1S/C16H19N7O/c1-21(16(24)4-2-10-22-13-17-19-20-22)12-14-5-7-15(8-6-14)23-11-3-9-18-23/h3,5-9,11,13H,2,4,10,12H2,1H3
• InChIKey: PTDCODIWBYCSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC Traditional name: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-4-(1,2,3,4-tetrazol-1-yl)butanamide
• Synonyms: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-4-(1H-tetrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.80701274
• LogD (pH = 7.4): 0.80706936
• Log P: 0.8070701
• Molar Refractivity: 103.6635 cm^3
• Polarizability: 34.325996 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.64
• LOG S: -2.12
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 7