4-[1-(1-cyclopropylethyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-3-(4-methoxyphenyl)-1H-pyrazole

• ChemBase ID: 834117
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c12c([nH]c(n2)c2c(n[nH]c2)c2ccc(cc2)OC)c(nn1C(C1CC1)C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1c1[nH]c2c(n1)n(nc2C)C(C1CC1)C
• InChI: InChI=1S/C20H22N6O/c1-11-17-20(26(25-11)12(2)13-4-5-13)23-19(22-17)16-10-21-24-18(16)14-6-8-15(27-3)9-7-14/h6-10,12-13H,4-5H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: GXHNLIGCXGGESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1-cyclopropylethyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-3-(4-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 4-[1-(1-cyclopropylethyl)-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl]-3-(4-methoxyphenyl)-1H-pyrazole
• Synonyms: 1-(1-cyclopropylethyl)-5-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.560599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2209134
• LogD (pH = 7.4): 3.2057774
• Log P: 3.2312582
• Molar Refractivity: 125.0427 cm^3
• Polarizability: 41.515396 Å^3
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.77
• LOG S: -5.06
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 5