1-({5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea

• ChemBase ID: 682495
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-23(2)20(26)21-14-17-13-18-15-24(11-12-25(18)22-17)10-4-5-16-6-8-19(27-3)9-7-16/h4-9,13H,10-12,14-15H2,1-3H3,(H,21,26)/b5-4+
• InChIKey: RAJAKSCQHHURHH-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• IUPAC Traditional name: 1-({5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• Synonyms: N'-({5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.948409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30618313
• LogD (pH = 7.4): 1.1903888
• Log P: 1.4075899
• Molar Refractivity: 118.6721 cm^3
• Polarizability: 40.550133 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -2.69
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6