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

• ChemBase ID: 507372
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(c2nc3c([nH]2)c(c(c(c3C)C)C)C)nn2c(c1)CN(CC2)C1CCOCC1
• Canonical SMILES: Cc1c(C)c(C)c(c2c1nc([nH]2)c1cc2n(n1)CCN(C2)C1CCOCC1)C
• InChI: InChI=1S/C22H29N5O/c1-13-14(2)16(4)21-20(15(13)3)23-22(24-21)19-11-18-12-26(7-8-27(18)25-19)17-5-9-28-10-6-17/h11,17H,5-10,12H2,1-4H3,(H,23,24)
• InChIKey: APVPLTFMRYDVQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.492067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5111314
• LogD (pH = 7.4): 3.4300907
• Log P: 3.8027291
• Molar Refractivity: 133.693 cm^3
• Polarizability: 44.212963 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.59
• LOG S: -4.03
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2