N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 665080
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)c1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C19H23N3O2/c1-13(2)12-24-15-7-4-6-14(10-15)19(23)22(3)11-18-16-8-5-9-17(16)20-21-18/h4,6-7,10H,1,5,8-9,11-12H2,2-3H3,(H,20,21)
• InChIKey: XBYDPFPGHYQSLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.661697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.917659
• LogD (pH = 7.4): 2.918428
• Log P: 2.9184377
• Molar Refractivity: 95.4726 cm^3
• Polarizability: 35.67913 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -4.0
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6