2-(1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 673834
• Molecular Formular: C21H24N6
• Molecular Mass: 360.45546
• Monoisotopic Mass: 360.2062448
• SMILES: n12c(cc(nc1ccn2)CCC)N1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: CCCc1nc2ccnn2c(c1)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N6/c1-2-5-16-14-20(27-19(23-16)8-11-22-27)26-12-9-15(10-13-26)21-24-17-6-3-4-7-18(17)25-21/h3-4,6-8,11,14-15H,2,5,9-10,12-13H2,1H3,(H,24,25)
• InChIKey: VLCJPQCLGOXEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-1H-1,3-benzodiazole
• Synonyms: 7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-propylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.38487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2288256
• LogD (pH = 7.4): 3.7891614
• Log P: 3.8058074
• Molar Refractivity: 116.4223 cm^3
• Polarizability: 41.290337 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -6.09
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 4