5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase ID: 369333
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: C1(c2c(NC(=O)C1)cc1c(c2)cn[nH]1)c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C1CC(=O)Nc2c1cc1cn[nH]c1c2
• InChI: InChI=1S/C20H19N3O2/c1-25-19-7-12-4-2-3-11(12)5-16(19)14-8-20(24)22-18-9-17-13(6-15(14)18)10-21-23-17/h5-7,9-10,14H,2-4,8H2,1H3,(H,21,23)(H,22,24)
• InChIKey: NHQNIANKNMGRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC Traditional name: 5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• Synonyms: 5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.99807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.110497
• LogD (pH = 7.4): 3.110507
• Log P: 3.110518
• Molar Refractivity: 98.189 cm^3
• Polarizability: 37.38003 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.46
• LOG S: -4.58
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2