5-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 697875
• Molecular Formular: C23H21N5O2
• Molecular Mass: 399.44514
• Monoisotopic Mass: 399.16952494
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(=O)[nH][nH]2)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H21N5O2/c29-20-13-19(25-26-20)23(30)28-12-11-18-17(14-28)22(27-24-18)21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13,21H,11-12,14H2,(H,24,27)(H2,25,26,29)
• InChIKey: YUNNHOVCQDJYIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-dihydropyrazol-3-one
• Synonyms: 5-{[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9202666
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2706186
• LogD (pH = 7.4): 0.66105074
• Log P: 1.8635521
• Molar Refractivity: 126.1429 cm^3
• Polarizability: 42.81889 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.33
• LOG S: -4.1
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 4