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

• ChemBase ID: 543376
• Molecular Formular: C18H14N4O
• Molecular Mass: 302.32996
• Monoisotopic Mass: 302.11676109
• SMILES: c12C(c3c4c([nH]cc4)ccc3)CC(=O)Nc1cc1c(c2)cn[nH]1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C18H14N4O/c23-18-7-13(11-2-1-3-15-12(11)4-5-19-15)14-6-10-9-20-22-16(10)8-17(14)21-18/h1-6,8-9,13,19H,7H2,(H,20,22)(H,21,23)
• InChIKey: BZIORBLZMWVUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.998028
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.3592446
• LogD (pH = 7.4): 2.3592548
• Log P: 2.3592658
• Molar Refractivity: 89.9311 cm^3
• Polarizability: 35.474453 Å^3
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.91
• LOG S: -5.0
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 1