N-[1-(cyclohex-1-en-1-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase ID: 488259
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1n[nH]c2c1COCC2
• InChI: InChI=1S/C15H21N3O2/c1-10(11-5-3-2-4-6-11)16-15(19)14-12-9-20-8-7-13(12)17-18-14/h5,10H,2-4,6-9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: JBWNEFIBDSXHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• Synonyms: N-(1-cyclohex-1-en-1-ylethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.644269
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5474881
• LogD (pH = 7.4): 1.5243313
• Log P: 1.547794
• Molar Refractivity: 79.1499 cm^3
• Polarizability: 29.159103 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.09
• LOG S: -2.14
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3