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

• ChemBase ID: 603216
• Molecular Formular: C20H25N7O2
• Molecular Mass: 395.4582
• Monoisotopic Mass: 395.20697308
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1c(cc2[nH]c(=O)[nH]c2c1)N1CCCC1
• Canonical SMILES: O=C(Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCC1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H25N7O2/c28-19(4-3-13-9-14-12-21-5-8-27(14)25-13)22-17-10-15-16(24-20(29)23-15)11-18(17)26-6-1-2-7-26/h9-11,21H,1-8,12H2,(H,22,28)(H2,23,24,29)
• InChIKey: UITZSJANKGUBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.83791
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.328647
• LogD (pH = 7.4): 0.34594628
• Log P: 0.78447056
• Molar Refractivity: 125.7864 cm^3
• Polarizability: 40.93163 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.18
• LOG S: -3.55
• Polar Surface Area: 110.84 Å^2
• Rotatable Bonds: 5