5-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)-1H-1,2,4-triazol-3-amine

• ChemBase ID: 741568
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(nc(n[nH]1)N)C(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C17H19N5O2/c18-16-19-14(20-21-16)15(23)22-10-3-7-17(9-11-22)8-6-12-4-1-2-5-13(12)24-17/h1-2,4-6,8H,3,7,9-11H2,(H3,18,19,20,21)
• InChIKey: MWYULGUIWTVPOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)-1H-1,2,4-triazol-3-amine
• Synonyms: 5-(1H-spiro[azepane-4,2'-chromen]-1-ylcarbonyl)-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 7.852268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5689108
• LogD (pH = 7.4): 1.4432383
• Log P: 1.5707932
• Molar Refractivity: 93.3065 cm^3
• Polarizability: 33.635628 Å^3
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 1

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -2.62
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 1