N-(3,4-dihydro-2H-1-benzopyran-3-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 359640
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H17N3O2/c20-16(15-12-5-3-6-13(12)18-19-15)17-11-8-10-4-1-2-7-14(10)21-9-11/h1-2,4,7,11H,3,5-6,8-9H2,(H,17,20)(H,18,19)
• InChIKey: RYCHOBXBOHTUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.023947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2530768
• LogD (pH = 7.4): 2.25308
• Log P: 2.2530808
• Molar Refractivity: 79.7932 cm^3
• Polarizability: 29.694613 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -2.57
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2