1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]spiro[azepane-4,2'-chromene]

• ChemBase ID: 714144
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: n1(c2cc(C(=O)N3CCC4(Oc5c(C=C4)cccc5)CCC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C22H21N5O2/c28-21(18-7-11-23-20(14-18)27-15-24-25-16-27)26-12-3-8-22(10-13-26)9-6-17-4-1-2-5-19(17)29-22/h1-2,4-7,9,11,14-16H,3,8,10,12-13H2
• InChIKey: ZNJZQIWEZLZWGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]spiro[azepane-4,2'-chromene]
• IUPAC Traditional name: 1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]spiro[azepane-4,2'-chromene]
• Synonyms: 1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9049093
• LogD (pH = 7.4): 1.9052178
• Log P: 1.9052217
• Molar Refractivity: 122.6426 cm^3
• Polarizability: 41.183292 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.96
• LOG S: -2.85
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 2