(3R)-1-[(1-{[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

• ChemBase ID: 444009
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: n1nc(cn1CC1CCN(c2nccnc2C)CC1)CN1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)c1nccnc1C
• InChI: InChI=1S/C18H27N7O/c1-14-18(20-6-5-19-14)24-8-2-15(3-9-24)10-25-12-16(21-22-25)11-23-7-4-17(26)13-23/h5-6,12,15,17,26H,2-4,7-11,13H2,1H3/t17-/m1/s1
• InChIKey: LBKNZSJCKFUNRI-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-[(1-{[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-[(1-{[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• Synonyms: (3R)-1-[(1-{[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846585
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3976465
• LogD (pH = 7.4): -0.13799278
• Log P: -0.029791526
• Molar Refractivity: 111.5566 cm^3
• Polarizability: 37.84924 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.27
• LOG S: -2.33
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 5