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

• ChemBase ID: 362884
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CCc1nn2c(c1)CNCC2)C
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H24N6O2/c1-23-16-5-3-13(9-17(16)24(2)19(23)27)11-21-18(26)6-4-14-10-15-12-20-7-8-25(15)22-14/h3,5,9-10,20H,4,6-8,11-12H2,1-2H3,(H,21,26)
• InChIKey: RRHQEKBBDDUIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0448005
• LogD (pH = 7.4): -0.37098044
• Log P: 0.0675327
• Molar Refractivity: 113.1028 cm^3
• Polarizability: 38.67176 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.8
• LOG S: -2.51
• Polar Surface Area: 85.88 Å^2
• Rotatable Bonds: 5