1-ethyl-4-[(2-{[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]-1H-pyrrole-2-carbonitrile

• ChemBase ID: 849310
• Molecular Formular: C21H29N7
• Molecular Mass: 379.50186
• Monoisotopic Mass: 379.24844396
• SMILES: n12c(cc(n1)CN1[C@H]3C[C@H](N(C3)C)C1)CN(Cc1cn(c(c1)C#N)CC)CC2
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCn2c(C1)cc(n2)CN1C[C@@H]2C[C@H]1CN2C
• InChI: InChI=1S/C21H29N7/c1-3-26-11-16(6-18(26)9-22)10-25-4-5-28-21(14-25)7-17(23-28)12-27-15-19-8-20(27)13-24(19)2/h6-7,11,19-20H,3-5,8,10,12-15H2,1-2H3/t19-,20-/m0/s1
• InChIKey: HWIRQWGNLRIDKP-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[(2-{[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-ethyl-4-[(2-{[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]pyrrole-2-carbonitrile
• Synonyms: 1-ethyl-4-{[2-{[(1S*,4S*)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.8741279
• LogD (pH = 7.4): 0.16988942
• Log P: 1.1298746
• Molar Refractivity: 122.3358 cm^3
• Polarizability: 42.435696 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.16
• LOG S: -0.23
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 5