3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrazol-5-amine

• ChemBase ID: 472999
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc([nH]n2)N)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H20N6O/c23-20-12-19(25-26-20)22(29)28-11-10-18-17(13-28)21(27-24-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,24,27)(H3,23,25,26)
• InChIKey: WUQLDKDIHQWBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2H-pyrazol-3-amine
• Synonyms: 3-[(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.640731
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.661624
• LogD (pH = 7.4): 2.6615386
• Log P: 2.661784
• Molar Refractivity: 113.6968 cm^3
• Polarizability: 44.229557 Å^3
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.58
• LOG S: -3.35
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 3