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

• ChemBase ID: 724379
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c12n(nc(c1)CNC(=O)Nc1cc(OC)ccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)NC(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-28-20-9-5-6-16(13-20)23-21(27)22-14-17-12-19-15-25(10-11-26(19)24-17)18-7-3-2-4-8-18/h5-6,9,12-13,18H,2-4,7-8,10-11,14-15H2,1H3,(H2,22,23,27)
• InChIKey: GCMKGDVTVOIJIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.122126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47264
• LogD (pH = 7.4): 2.1816084
• Log P: 2.666364
• Molar Refractivity: 121.4168 cm^3
• Polarizability: 41.82224 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.68
• LOG S: -4.29
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5