N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetamide

• ChemBase ID: 422010
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: n1n(nnc1c1ccccc1)CC(=O)Nc1n(ncc1)CC1CC=CCC1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N7O/c27-18(14-26-23-19(22-24-26)16-9-5-2-6-10-16)21-17-11-12-20-25(17)13-15-7-3-1-4-8-15/h1-3,5-6,9-12,15H,4,7-8,13-14H2,(H,21,27)
• InChIKey: DRNMPMLIIACHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetamide
• IUPAC Traditional name: N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)acetamide
• Synonyms: N-[1-(3-cyclohexen-1-ylmethyl)-1H-pyrazol-5-yl]-2-(5-phenyl-2H-tetrazol-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.012475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2359045
• LogD (pH = 7.4): 3.2359788
• Log P: 3.2359807
• Molar Refractivity: 138.0164 cm^3
• Polarizability: 38.78773 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: 3.32
• LOG S: -4.68
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6