N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase ID: 690908
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(noc2c1CCCC2)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)NCc1cc2n(n1)CCN(C2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c27-21(20-18-8-4-5-9-19(18)28-24-20)22-13-15-12-17-14-25(10-11-26(17)23-15)16-6-2-1-3-7-16/h12,16H,1-11,13-14H2,(H,22,27)
• InChIKey: YXUKZRPWWXAAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3265705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54352176
• LogD (pH = 7.4): 2.2524889
• Log P: 2.7372544
• Molar Refractivity: 119.076 cm^3
• Polarizability: 40.46059 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.77
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4