N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide

• ChemBase ID: 329241
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NCc1n(nc(c1)C)C)C)ncn2
• Canonical SMILES: O=C(NCc1cc(nn1C)C)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C16H21N7O/c1-10-7-13(22(4)21-10)8-17-15(24)6-5-14-11(2)20-16-18-9-19-23(16)12(14)3/h7,9H,5-6,8H2,1-4H3,(H,17,24)
• InChIKey: QTMPZFACUHGQOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide
• IUPAC Traditional name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.96622
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24538977
• LogD (pH = 7.4): 0.24622825
• Log P: 0.24623896
• Molar Refractivity: 113.9586 cm^3
• Polarizability: 33.577507 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.71
• LOG S: -2.29
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 5