1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}spiro[azepane-4,2'-chromene]

• ChemBase ID: 392203
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H24N4O2/c26-20(19-23-22-18-8-3-4-14-25(18)19)24-13-5-10-21(12-15-24)11-9-16-6-1-2-7-17(16)27-21/h1-2,6-7,9,11H,3-5,8,10,12-15H2
• InChIKey: MSLRWSSWTVJYIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}spiro[azepane-4,2'-chromene]
• IUPAC Traditional name: 1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}spiro[azepane-4,2'-chromene]
• Synonyms: 1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0425897
• LogD (pH = 7.4): 2.0426586
• Log P: 2.0426595
• Molar Refractivity: 105.8033 cm^3
• Polarizability: 38.97179 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -3.11
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 1