N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 420960
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)c1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)12-24-18-10-6-5-8-17(18)19(23)20-11-7-9-16-14(3)21-22-15(16)4/h5-6,8,10H,1,7,9,11-12H2,2-4H3,(H,20,23)(H,21,22)
• InChIKey: YAUSIHBRSAFRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.099682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9538755
• LogD (pH = 7.4): 2.9572768
• Log P: 2.9573205
• Molar Refractivity: 97.3382 cm^3
• Polarizability: 36.41041 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -4.11
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8