2-(5-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 861658
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C17H25N7O2/c25-8-7-24-16-12-22(10-13(16)9-19-24)17(26)15-11-23(21-20-15)6-4-14-3-1-2-5-18-14/h9,11,14,18,25H,1-8,10,12H2
• InChIKey: RGNSJUOXPBBXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-{1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carbonyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• Synonyms: 2-[5-{[1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394799
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7898686
• LogD (pH = 7.4): -3.3741798
• Log P: -0.5567781
• Molar Refractivity: 119.4606 cm^3
• Polarizability: 36.35452 Å^3
• Polar Surface Area: 101.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.49
• LOG S: -1.0
• Polar Surface Area: 101.1 Å^2
• Rotatable Bonds: 6