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

• ChemBase ID: 511175
• Molecular Formular: C25H22N4O
• Molecular Mass: 394.46838
• Monoisotopic Mass: 394.17936134
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ncccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C25H22N4O/c30-25(22-13-7-8-15-26-22)29-16-14-21-20(17-29)24(28-27-21)23(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-13,15,23H,14,16-17H2,(H,27,28)
• InChIKey: PQAXUYFGAZGNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• IUPAC Traditional name: 2-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• Synonyms: 3-(diphenylmethyl)-5-(2-pyridinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Log P: 3.8417616
• Molar Refractivity: 117.9813 cm^3
• Polarizability: 44.413425 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.055941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8416135
• LogD (pH = 7.4): 3.8417597

供应商提供(Chembridge)

• Log P: 3.12
• LOG S: -5.99
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1