N-ethyl-3-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 453358
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: c1([nH]nc(c1)C)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)C)CCn1cccn1
• InChI: InChI=1S/C12H17N5O/c1-3-16(7-8-17-6-4-5-13-17)12(18)11-9-10(2)14-15-11/h4-6,9H,3,7-8H2,1-2H3,(H,14,15)
• InChIKey: QRJRLNBBYZGQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-5-methyl-N-[2-(pyrazol-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: N-ethyl-3-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.846527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21286637
• LogD (pH = 7.4): 0.2116661
• Log P: 0.2131824
• Molar Refractivity: 80.8272 cm^3
• Polarizability: 25.533197 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.42
• LOG S: -1.96
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5