N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 354301
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1ccc(n2nnnc2)cc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H19N7O/c1-11-8-13(3)22(19-11)9-12(2)18-16(24)14-4-6-15(7-5-14)23-10-17-20-21-23/h4-8,10,12H,9H2,1-3H3,(H,18,24)
• InChIKey: UESBFQOLMJQGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.283312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0591116
• LogD (pH = 7.4): 1.0620365
• Log P: 1.062074
• Molar Refractivity: 104.1204 cm^3
• Polarizability: 33.957706 Å^3
• Polar Surface Area: 90.52 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: 1.7
• LOG S: -3.03
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5