(1-{[5-(1-benzofuran-5-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-4-yl)methanol

• ChemBase ID: 421314
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: n12c(cc(n1)CN1CCC(CC1)CO)CN(Cc1cc3c(occ3)cc1)CC2
• Canonical SMILES: OCC1CCN(CC1)Cc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C22H28N4O2/c27-16-17-3-6-24(7-4-17)14-20-12-21-15-25(8-9-26(21)23-20)13-18-1-2-22-19(11-18)5-10-28-22/h1-2,5,10-12,17,27H,3-4,6-9,13-16H2
• InChIKey: FPZYNDXMTRHFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[5-(1-benzofuran-5-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{[5-(1-benzofuran-5-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-4-yl)methanol
• Synonyms: (1-{[5-(1-benzofuran-5-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0817184
• LogD (pH = 7.4): 1.4550849
• Log P: 1.7761043
• Molar Refractivity: 121.4291 cm^3
• Polarizability: 43.497066 Å^3
• Polar Surface Area: 57.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -1.84
• Polar Surface Area: 57.67 Å^2
• Rotatable Bonds: 5