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

• ChemBase ID: 433323
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H23N3O2/c25-20(18-14-17(22-23-18)15-6-7-15)24-12-3-9-21(11-13-24)10-8-16-4-1-2-5-19(16)26-21/h1-2,4-5,8,10,14-15H,3,6-7,9,11-13H2,(H,22,23)
• InChIKey: APIXEQMXVHOKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.687466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.860958
• LogD (pH = 7.4): 2.8588943
• Log P: 2.8610754
• Molar Refractivity: 101.877 cm^3
• Polarizability: 38.068916 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.26
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2