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

• ChemBase ID: 352056
• Molecular Formular: C19H31N7O
• Molecular Mass: 373.49574
• Monoisotopic Mass: 373.25900865
• SMILES: n1(c(nnc1C1CCN(Cc2c(nn(c2)C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1nc(c(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C19H31N7O/c1-15-17(12-23(2)22-15)13-25-6-4-16(5-7-25)19-21-20-18(24(19)3)14-26-8-10-27-11-9-26/h12,16H,4-11,13-14H2,1-3H3
• InChIKey: UOPJGBAKXAPWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.9316986
• LogD (pH = 7.4): -1.0868024
• Log P: -0.19254313
• Molar Refractivity: 119.3444 cm^3
• Polarizability: 40.420277 Å^3
• Polar Surface Area: 64.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.01
• LOG S: -2.23
• Polar Surface Area: 64.24 Å^2
• Rotatable Bonds: 5