3,3-dimethyl-1-({5-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea

• ChemBase ID: 320214
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc3c(cc1C)OCO3)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C19H25N5O3/c1-13-6-17-18(27-12-26-17)7-14(13)10-23-4-5-24-16(11-23)8-15(21-24)9-20-19(25)22(2)3/h6-8H,4-5,9-12H2,1-3H3,(H,20,25)
• InChIKey: HYTLELMNJSYCKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-({5-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• IUPAC Traditional name: 3,3-dimethyl-1-({5-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• Synonyms: N,N-dimethyl-N'-({5-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3221648
• LogD (pH = 7.4): 0.97255623
• Log P: 1.0920004
• Molar Refractivity: 112.6984 cm^3
• Polarizability: 38.77062 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -2.39
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 4