N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 672168
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)CCc1nn2c(c1)CNCC2)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H28N6O/c1-3-26(10-8-20-23-18-6-4-15(2)12-19(18)24-20)21(28)7-5-16-13-17-14-22-9-11-27(17)25-16/h4,6,12-13,22H,3,5,7-11,14H2,1-2H3,(H,23,24)
• InChIKey: AOYZRRQOAZXYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.075936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0566299
• LogD (pH = 7.4): 1.0470344
• Log P: 1.4957131
• Molar Refractivity: 120.5576 cm^3
• Polarizability: 43.148186 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -2.96
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7