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

• ChemBase ID: 575090
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c12n(nc(c1)CNC(=O)NCc1ccccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1ccccc1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(22-14-17-7-3-1-4-8-17)23-15-18-13-20-16-25(11-12-26(20)24-18)19-9-5-2-6-10-19/h1,3-4,7-8,13,19H,2,5-6,9-12,14-16H2,(H2,22,23,27)
• InChIKey: COBOBAIMYMGVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.654722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33721587
• LogD (pH = 7.4): 2.046185
• Log P: 2.5309398
• Molar Refractivity: 118.0078 cm^3
• Polarizability: 41.153034 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.69
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5