1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(4-hydroxyphenyl)propan-1-one

• ChemBase ID: 865701
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)C(c1ccc(cc1)O)C)C2
• Canonical SMILES: Oc1ccc(cc1)C(C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1)C
• InChI: InChI=1S/C22H23N3O2/c1-16(18-7-9-21(26)10-8-18)22(27)24-11-12-25-20(15-24)14-19(23-25)13-17-5-3-2-4-6-17/h2-10,14,16,26H,11-13,15H2,1H3
• InChIKey: GUEWRZDJFVQZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(4-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(4-hydroxyphenyl)propan-1-one
• Synonyms: 4-[2-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-1-methyl-2-oxoethyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.493958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3570178
• LogD (pH = 7.4): 3.3538766
• Log P: 3.357344
• Molar Refractivity: 116.2745 cm^3
• Polarizability: 40.212112 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -3.47
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4