N-[3-(4-hydroxyphenyl)propyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 857442
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: n1(nccc1)c1cc(C(=O)NCCCc2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)CCCNC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H19N3O2/c23-18-9-7-15(8-10-18)4-2-11-20-19(24)16-5-1-6-17(14-16)22-13-3-12-21-22/h1,3,5-10,12-14,23H,2,4,11H2,(H,20,24)
• InChIKey: UKTRDXOMOFALLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-hydroxyphenyl)propyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[3-(4-hydroxyphenyl)propyl]-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[3-(4-hydroxyphenyl)propyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5056095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2874184
• LogD (pH = 7.4): 3.284145
• Log P: 3.2875183
• Molar Refractivity: 94.3443 cm^3
• Polarizability: 35.962482 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -3.22
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6