1-[(3-methyl-1H-pyrazol-5-yl)methyl]spiro[azepane-4,2'-chromene]

• ChemBase ID: 426807
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: c1([nH]nc(c1)C)CN1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C19H23N3O/c1-15-13-17(21-20-15)14-22-11-4-8-19(10-12-22)9-7-16-5-2-3-6-18(16)23-19/h2-3,5-7,9,13H,4,8,10-12,14H2,1H3,(H,20,21)
• InChIKey: GVEMHNYSNQLCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.609177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.092015676
• LogD (pH = 7.4): 1.8664012
• Log P: 2.7246835
• Molar Refractivity: 94.1487 cm^3
• Polarizability: 35.652153 Å^3
• Polar Surface Area: 41.15 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: 3.23
• LOG S: -3.21
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 2