N-(3-hydroxypropyl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 488603
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C15H19N3O3/c1-18(8-5-9-19)15(20)14-10-12(16-17-14)11-21-13-6-3-2-4-7-13/h2-4,6-7,10,19H,5,8-9,11H2,1H3,(H,16,17)
• InChIKey: YWPYGMGXZODPJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(3-hydroxypropyl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.088387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8179211
• LogD (pH = 7.4): 0.8170659
• Log P: 0.81793326
• Molar Refractivity: 80.3562 cm^3
• Polarizability: 30.095425 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.51
• LOG S: -2.19
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7