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

• ChemBase ID: 726444
• Molecular Formular: C24H25N5
• Molecular Mass: 383.4888
• Monoisotopic Mass: 383.21099583
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCc2c(C1)c[nH]n2)c1ccc(cc1)C
• InChI: InChI=1S/C24H25N5/c1-17-6-8-22(9-7-17)29-16-21(24(27-29)19-5-3-4-18(2)12-19)15-28-11-10-23-20(14-28)13-25-26-23/h3-9,12-13,16H,10-11,14-15H2,1-2H3,(H,25,26)
• InChIKey: CKAMGQLLKOOPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)-1-(4-methylphenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole
• IUPAC Traditional name: 3-(3-methylphenyl)-1-(4-methylphenyl)-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrazole
• Synonyms: 5-{[3-(3-methylphenyl)-1-(4-methylphenyl)-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): 3.1711605
• LogD (pH = 7.4): 4.807087
• Log P: 5.1587486
• Molar Refractivity: 118.8408 cm^3
• Polarizability: 46.46006 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