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

• ChemBase ID: 769434
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: n12nc(cc1CNCC2)CNC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C15H17N5O3/c21-15(18-10-1-2-13-14(6-10)23-9-22-13)17-7-11-5-12-8-16-3-4-20(12)19-11/h1-2,5-6,16H,3-4,7-9H2,(H2,17,18,21)
• InChIKey: RKLZTINCQHMGMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.608046
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8299321
• LogD (pH = 7.4): -0.16162245
• Log P: 0.26495025
• Molar Refractivity: 94.4116 cm^3
• Polarizability: 31.502384 Å^3
• Polar Surface Area: 89.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.18
• LOG S: -2.96
• Polar Surface Area: 89.44 Å^2
• Rotatable Bonds: 3