N-(2-hydroxyethyl)-1-methyl-3-(2-methylpropyl)-N-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 497024
• Molecular Formular: C14H25N3O2
• Molecular Mass: 267.3672
• Monoisotopic Mass: 267.19467706
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(nn1C)CC(C)C)CCO
• InChI: InChI=1S/C14H25N3O2/c1-5-6-17(7-8-18)14(19)13-10-12(9-11(2)3)15-16(13)4/h10-11,18H,5-9H2,1-4H3
• InChIKey: AHNBUOUCNMDIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-methyl-3-(2-methylpropyl)-N-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-methyl-5-(2-methylpropyl)-N-propylpyrazole-3-carboxamide
• Synonyms: N-(2-hydroxyethyl)-3-isobutyl-1-methyl-N-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3717371
• LogD (pH = 7.4): 1.3718204
• Log P: 1.3718215
• Molar Refractivity: 87.6436 cm^3
• Polarizability: 28.862474 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.49
• LOG S: -1.57
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7