2-{2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 363771
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(nc2c(n1CCO)cccc2)N1Cc2n(nc(c2)C(=O)N2CCCC2)CC1
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H24N6O2/c27-12-11-25-18-6-2-1-5-16(18)21-20(25)24-9-10-26-15(14-24)13-17(22-26)19(28)23-7-3-4-8-23/h1-2,5-6,13,27H,3-4,7-12,14H2
• InChIKey: DEMXDJNJWKQRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-1,3-benzodiazol-1-yl}ethanol
• Synonyms: 2-{2-[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-1H-benzimidazol-1-yl}ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.83
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.0672659
• LogD (pH = 7.4): 1.5627295
• Log P: 1.5758215
• Molar Refractivity: 117.5247 cm^3
• Polarizability: 40.598934 Å^3
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.450355
• H Acceptors: 5