2-methoxy-2-methyl-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase ID: 397825
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(OC)(C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)(C)C
• InChI: InChI=1S/C23H25N3O2/c1-23(2,28-3)22(27)26-14-13-20-19(15-26)21(25-24-20)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,24,25)
• InChIKey: VIUMEDCYOAORAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-methyl-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: 2-methoxy-2-methyl-1-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• Synonyms: 3-biphenyl-4-yl-5-(2-methoxy-2-methylpropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6845262
• LogD (pH = 7.4): 3.6846175
• Log P: 3.6846187
• Molar Refractivity: 111.4178 cm^3
• Polarizability: 44.99952 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.87
• LOG S: -5.24
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4