4-(1H-imidazol-1-ylmethyl)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol

• ChemBase ID: 721925
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: OC1(CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H22N6O/c28-21(15-25-13-10-22-16-25)7-11-26(12-8-21)20-14-18(17-4-2-1-3-5-17)24-19-6-9-23-27(19)20/h1-6,9-10,13-14,16,28H,7-8,11-12,15H2
• InChIKey: UBWATQSUNWKZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5018317
• LogD (pH = 7.4): 1.9663606
• Log P: 2.0321383
• Molar Refractivity: 117.7741 cm^3
• Polarizability: 41.74186 Å^3
• Polar Surface Area: 71.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.3
• Polar Surface Area: 71.48 Å^2
• Rotatable Bonds: 4