N-[1-(1H-pyrazol-1-yl)propan-2-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase ID: 778791
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: C(=O)(c1cc2c(OCCC2)cc1)NC(Cn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)CCCO2)Cn1cccn1
• InChI: InChI=1S/C16H19N3O2/c1-12(11-19-8-3-7-17-19)18-16(20)14-5-6-15-13(10-14)4-2-9-21-15/h3,5-8,10,12H,2,4,9,11H2,1H3,(H,18,20)
• InChIKey: BZLYEDKAHRRPAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-pyrazol-1-yl)propan-2-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC Traditional name: N-[1-(pyrazol-1-yl)propan-2-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• Synonyms: N-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]chromane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.21035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.020372
• LogD (pH = 7.4): 2.0205023
• Log P: 2.020504
• Molar Refractivity: 91.8181 cm^3
• Polarizability: 30.485691 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.23
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4