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

• ChemBase ID: 717473
• Molecular Formular: C12H19N7O
• Molecular Mass: 277.32556
• Monoisotopic Mass: 277.16510826
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)Cn1nnnc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cn1cnnn1)C)CC
• InChI: InChI=1S/C12H19N7O/c1-4-10(5-2)19-11(6-9(3)15-19)14-12(20)7-18-8-13-16-17-18/h6,8,10H,4-5,7H2,1-3H3,(H,14,20)
• InChIKey: ODZNEZNCVUTJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2-(1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.018667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7313643
• LogD (pH = 7.4): 0.7319376
• Log P: 0.73194593
• Molar Refractivity: 98.8601 cm^3
• Polarizability: 27.637482 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -2.39
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6