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

• ChemBase ID: 340330
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c12c([nH]c(n1)c1c(nn(c1)CCC)C)c(nn2c1ccc(cc1)OC)C
• Canonical SMILES: CCCn1nc(c(c1)c1[nH]c2c(n1)n(nc2C)c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H22N6O/c1-5-10-24-11-16(12(2)22-24)18-20-17-13(3)23-25(19(17)21-18)14-6-8-15(26-4)9-7-14/h6-9,11H,5,10H2,1-4H3,(H,20,21)
• InChIKey: HPVMVTZEYLYWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.538169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.786183
• LogD (pH = 7.4): 2.7666337
• Log P: 2.793365
• Molar Refractivity: 122.4561 cm^3
• Polarizability: 39.629757 Å^3
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.99
• LOG S: -5.16
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 5