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

• ChemBase ID: 818313
• Molecular Formular: C18H16N8O
• Molecular Mass: 360.37264
• Monoisotopic Mass: 360.14470717
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1nc(nn1)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N8O/c1-13-11-16(26(22-13)15-9-5-6-10-19-15)20-17(27)12-25-23-18(21-24-25)14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,20,27)
• InChIKey: PZWQHTNAHQNAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.595012
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7649403
• LogD (pH = 7.4): 2.7651486
• Log P: 2.765154
• Molar Refractivity: 123.3612 cm^3
• Polarizability: 37.419037 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.58
• LOG S: -4.03
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 5