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

• ChemBase ID: 358646
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(OCO3)cc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H26N4O3/c26-21(15-6-7-19-20(10-15)28-14-27-19)22-12-16-11-18-13-24(8-9-25(18)23-16)17-4-2-1-3-5-17/h6-7,10-11,17H,1-5,8-9,12-14H2,(H,22,26)
• InChIKey: YDGWQVWJMKIVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20001094
• LogD (pH = 7.4): 1.9089828
• Log P: 2.3937442
• Molar Refractivity: 116.2592 cm^3
• Polarizability: 40.440178 Å^3
• Polar Surface Area: 68.62 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: 1.94
• LOG S: -3.65
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4