N,N-diethyl-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 412770
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)[nH]nc(c1C)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1[nH]nc(c1C)CC)CC
• InChI: InChI=1S/C15H26N4O/c1-5-13-11(4)14(17-16-13)15(20)19-9-8-12(10-19)18(6-2)7-3/h12H,5-10H2,1-4H3,(H,16,17)
• InChIKey: TUFBLPDVPFTSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: N,N-diethyl-1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-amine
• Synonyms: N,N-diethyl-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.43414643
• Log P: 1.521213
• Molar Refractivity: 82.8372 cm^3
• Polarizability: 30.874573 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.707868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.823539

供应商提供(Chembridge)

• Log P: 0.5
• LOG S: -1.66
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1