3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide

• ChemBase ID: 428219
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c12c(n[nH]c1CCN(C2)CCC(=O)N)c1ccc(cc1)c1ccccc1
• Canonical SMILES: NC(=O)CCN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c22-20(26)11-13-25-12-10-19-18(14-25)21(24-23-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,22,26)(H,23,24)
• InChIKey: IJJIJTSAHPDPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
• IUPAC Traditional name: 3-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
• Synonyms: 3-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.384484
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1723437
• LogD (pH = 7.4): 1.5999986
• Log P: 2.5383692
• Molar Refractivity: 104.0922 cm^3
• Polarizability: 42.09807 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.58
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5