1-({5-[(4-methoxy-2,3-dimethylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea

• ChemBase ID: 356574
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(c(c(cc1)OC)C)C)CC2
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C20H29N5O2/c1-14-15(2)19(27-5)7-6-16(14)12-24-8-9-25-18(13-24)10-17(22-25)11-21-20(26)23(3)4/h6-7,10H,8-9,11-13H2,1-5H3,(H,21,26)
• InChIKey: RSODDSJCZHCFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.757646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30912048
• LogD (pH = 7.4): 1.677192
• Log P: 1.824517
• Molar Refractivity: 118.4359 cm^3
• Polarizability: 40.565308 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.82
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5