5-[(1s,4s)-4-aminocyclohexyl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase ID: 641666
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c12c(C(CC(=O)N1)[C@@H]1CC[C@H](N)CC1)cc1c(c2)[nH]nc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)C1CC(=O)Nc2c1cc1cn[nH]c1c2
• InChI: InChI=1S/C16H20N4O/c17-11-3-1-9(2-4-11)12-6-16(21)19-15-7-14-10(5-13(12)15)8-18-20-14/h5,7-9,11-12H,1-4,6,17H2,(H,18,20)(H,19,21)/t9-,11+,12?
• InChIKey: BJHRHIRUCZDYHK-XTZNWAQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1s,4s)-4-aminocyclohexyl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC Traditional name: 5-[(1s,4s)-4-aminocyclohexyl]-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• Synonyms: rac-5-(cis-4-aminocyclohexyl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.010259
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7932942
• LogD (pH = 7.4): -1.5080547
• Log P: 1.0858634
• Molar Refractivity: 83.227 cm^3
• Polarizability: 32.481018 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.93
• LOG S: -2.92
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 1