1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)spiro[azepane-4,2'-chromene]

• ChemBase ID: 779697
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(C(=O)N2CCC3(Oc4c(C=C3)cccc4)CCC2)c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1C(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1)C
• InChI: InChI=1S/C20H23N3O2/c1-14-18(15(2)22-21-14)19(24)23-12-5-9-20(11-13-23)10-8-16-6-3-4-7-17(16)25-20/h3-4,6-8,10H,5,9,11-13H2,1-2H3,(H,21,22)
• InChIKey: RYMSSAGPPQKNPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)spiro[azepane-4,2'-chromene]
• IUPAC Traditional name: 1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)spiro[azepane-4,2'-chromene]
• Synonyms: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.407851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3601766
• LogD (pH = 7.4): 2.3608267
• Log P: 2.3608394
• Molar Refractivity: 99.75 cm^3
• Polarizability: 36.876488 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.03
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 1