1,5-dimethyl-4-{7-oxo-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-5-yl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 430048
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)C1c2c(NC(=O)C1)cc1c(c2)cn[nH]1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C21H19N5O2/c1-12-20(21(28)26(25(12)2)14-6-4-3-5-7-14)16-9-19(27)23-18-10-17-13(8-15(16)18)11-22-24-17/h3-8,10-11,16H,9H2,1-2H3,(H,22,24)(H,23,27)
• InChIKey: NTABSWPGJOUHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-{7-oxo-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-5-yl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-4-{7-oxo-1H,5H,6H,8H-pyrido[3,2-f]indazol-5-yl}-2-phenylpyrazol-3-one
• Synonyms: 5-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.998112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3883367
• LogD (pH = 7.4): 1.388348
• Log P: 1.388359
• Molar Refractivity: 108.5193 cm^3
• Polarizability: 40.78676 Å^3
• Polar Surface Area: 81.33 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: 0.7
• LOG S: -2.52
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 2