3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide

• ChemBase ID: 823804
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: n1[nH]c(c(c1CCC(=O)N(CC(c1cc(O)ccc1)O)CC)C)C
• Canonical SMILES: CCN(C(=O)CCc1n[nH]c(c1C)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C18H25N3O3/c1-4-21(11-17(23)14-6-5-7-15(22)10-14)18(24)9-8-16-12(2)13(3)19-20-16/h5-7,10,17,22-23H,4,8-9,11H2,1-3H3,(H,19,20)
• InChIKey: NASUVCCVMGUTQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide
• Synonyms: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.361599
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7341374
• LogD (pH = 7.4): 1.7297422
• Log P: 1.7344358
• Molar Refractivity: 94.3413 cm^3
• Polarizability: 35.58191 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.81
• LOG S: -2.58
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 7