1-ethyl-N,5-dimethyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 723088
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: c1(c(n(nc1)CC)C)C(=O)N(CC=C)C
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1C)CC)C
• InChI: InChI=1S/C11H17N3O/c1-5-7-13(4)11(15)10-8-12-14(6-2)9(10)3/h5,8H,1,6-7H2,2-4H3
• InChIKey: SFMXEZPIMJZHAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N,5-dimethyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N,5-dimethyl-N-(prop-2-en-1-yl)pyrazole-4-carboxamide
• Synonyms: N-allyl-1-ethyl-N,5-dimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.98667324
• LogD (pH = 7.4): 0.98671687
• Log P: 0.9867174
• Molar Refractivity: 72.8942 cm^3
• Polarizability: 22.467396 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.81
• LOG S: -1.4
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4