1-(2,5-dimethylphenyl)-3-phenyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase ID: 660179
• Molecular Formular: C24H25N5
• Molecular Mass: 383.4888
• Monoisotopic Mass: 383.21099583
• SMILES: n1(nc(c(c1)CN1Cc2c(n[nH]c2)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CN1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C24H25N5/c1-17-8-9-18(2)23(12-17)29-16-21(24(27-29)19-6-4-3-5-7-19)15-28-11-10-22-20(14-28)13-25-26-22/h3-9,12-13,16H,10-11,14-15H2,1-2H3,(H,25,26)
• InChIKey: HCOYKYXVZKXJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1718917
• LogD (pH = 7.4): 4.8075094
• Log P: 5.1587486
• Molar Refractivity: 118.8408 cm^3
• Polarizability: 46.461216 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.32
• LOG S: -4.68
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4