2-{[(5-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}ethan-1-ol

• ChemBase ID: 540778
• Molecular Formular: C18H31N7O
• Molecular Mass: 361.48504
• Monoisotopic Mass: 361.25900865
• SMILES: n1(c(nnc1C1CCN(Cc2c(nn(c2)C)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1cn(nc1C)C)C
• InChI: InChI=1S/C18H31N7O/c1-14-16(11-23(3)21-14)12-25-7-5-15(6-8-25)18-20-19-17(24(18)4)13-22(2)9-10-26/h11,15,26H,5-10,12-13H2,1-4H3
• InChIKey: GFLDVSJHXIPONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(5-{1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)amino}ethanol
• Synonyms: 2-[[(5-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593013
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.2431464
• LogD (pH = 7.4): -1.5952384
• Log P: -0.6641447
• Molar Refractivity: 116.5622 cm^3
• Polarizability: 39.23395 Å^3
• Polar Surface Area: 75.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.02
• LOG S: -2.12
• Polar Surface Area: 75.24 Å^2
• Rotatable Bonds: 7