1-methyl-2-[5-(1-propylpiperidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 818698
• Molecular Formular: C22H30N6
• Molecular Mass: 378.5138
• Monoisotopic Mass: 378.25319499
• SMILES: c1(c2nn3c(c2)CN(C2CCN(CC2)CCC)CC3)nc2c(n1C)cccc2
• Canonical SMILES: CCCN1CCC(CC1)N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H30N6/c1-3-10-26-11-8-17(9-12-26)27-13-14-28-18(16-27)15-20(24-28)22-23-19-6-4-5-7-21(19)25(22)2/h4-7,15,17H,3,8-14,16H2,1-2H3
• InChIKey: PPBFDJLSURMCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[5-(1-propylpiperidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-[5-(1-propylpiperidin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1,3-benzodiazole
• Synonyms: 2-(1-methyl-1H-benzimidazol-2-yl)-5-(1-propylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.81468046
• LogD (pH = 7.4): 0.66366816
• Log P: 2.91767
• Molar Refractivity: 134.6731 cm^3
• Polarizability: 45.316956 Å^3
• Polar Surface Area: 42.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -3.55
• Polar Surface Area: 42.12 Å^2
• Rotatable Bonds: 4