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

• ChemBase ID: 836271
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(nn(cc1)CC)C(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C20H23N3O2/c1-2-23-14-9-17(21-23)19(24)22-13-5-10-20(12-15-22)11-8-16-6-3-4-7-18(16)25-20/h3-4,6-9,11,14H,2,5,10,12-13,15H2,1H3
• InChIKey: HWHKJFLPTYEHPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.896241
• LogD (pH = 7.4): 2.8962421
• Log P: 2.8962421
• Molar Refractivity: 109.6014 cm^3
• Polarizability: 36.957985 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -3.93
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2