1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 463854
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1nn2c(c1)CN(CC2)Cc1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-15-12-21-19(26)7-8-24(15)20(27)18-11-17-14-23(9-10-25(17)22-18)13-16-5-3-2-4-6-16/h2-6,11,15H,7-10,12-14H2,1H3,(H,21,26)
• InChIKey: HIIZUIGFEMGAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{5-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-[(5-benzyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31232077
• LogD (pH = 7.4): 0.8617451
• Log P: 0.87607425
• Molar Refractivity: 114.4777 cm^3
• Polarizability: 39.190063 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.83
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3