4-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 535221
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cn(nc2)C(C)C)C1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-13(2)24-11-15(10-20-24)19(25)23-9-8-17-16(12-23)18(22-21-17)14-6-4-3-5-7-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,21,22)
• InChIKey: ZVQVGLPMUAYESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-isopropyl-4-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrazole
• Synonyms: 5-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2652972
• LogD (pH = 7.4): 2.265401
• Log P: 2.2654023
• Molar Refractivity: 109.3623 cm^3
• Polarizability: 37.56042 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -5.19
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2