N-[1-(cyclohex-1-en-1-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 753715
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: c1(C(=O)NC(C2=CCCCC2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC(C1=CCCCC1)C)C
• InChI: InChI=1S/C16H25N3O/c1-4-10-19-11-15(13(3)18-19)16(20)17-12(2)14-8-6-5-7-9-14/h8,11-12H,4-7,9-10H2,1-3H3,(H,17,20)
• InChIKey: YINNYCJPCYGQOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-(1-cyclohex-1-en-1-ylethyl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.610949
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.68922
• LogD (pH = 7.4): 2.6893535
• Log P: 2.6893554
• Molar Refractivity: 93.7374 cm^3
• Polarizability: 30.940563 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.57
• LOG S: -4.26
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5