1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-2-one

• ChemBase ID: 334278
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1n2c(cc1CN1CC(=O)N(Cc3cc4c(OCO4)cc3)CC1)CNCC2
• Canonical SMILES: O=C1CN(CCN1Cc1ccc2c(c1)OCO2)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C19H23N5O3/c25-19-12-22(11-15-8-16-9-20-3-4-24(16)21-15)5-6-23(19)10-14-1-2-17-18(7-14)27-13-26-17/h1-2,7-8,20H,3-6,9-13H2
• InChIKey: KKEKSBPDGOAMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-2-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-2-one
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1225655
• LogD (pH = 7.4): -0.40213695
• Log P: 0.025374008
• Molar Refractivity: 110.2491 cm^3
• Polarizability: 38.506588 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: 6
• H Donor: 1
• Log P: -0.46
• LOG S: -2.81
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 4