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

• ChemBase ID: 754490
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(OCCC)cccc1)CC2
• Canonical SMILES: CCCOc1ccccc1CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-11-27-19-8-6-5-7-16(19)14-24-9-10-25-18(15-24)12-17(22-25)13-21-20(26)23(2)3/h5-8,12H,4,9-11,13-15H2,1-3H3,(H,21,26)
• InChIKey: GXOPXCNYLQLNGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.60799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1076399
• LogD (pH = 7.4): 1.6624234
• Log P: 1.6770046
• Molar Refractivity: 117.6261 cm^3
• Polarizability: 40.717472 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.95
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7