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

• ChemBase ID: 474943
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: n1(C(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c2ccccc2)nnnc1
• Canonical SMILES: O=C(C(n1cnnn1)c1ccccc1)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H19N7O/c1-25(14-16-8-10-18(11-9-16)26-13-5-12-22-26)20(28)19(27-15-21-23-24-27)17-6-3-2-4-7-17/h2-13,15,19H,14H2,1H3
• InChIKey: KFXMCBMWBYZRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 118.567 cm^3
• Polarizability: 40.22194 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2177684
• LogD (pH = 7.4): 2.217825
• Log P: 2.2178257

供应商提供(Chembridge)

• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 2.47
• LOG S: -4.03