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

• ChemBase ID: 548155
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N(CCn1nccc1)C)C)ncn2
• Canonical SMILES: CN(C(=O)CCc1c(C)nc2n(c1C)ncn2)CCn1cccn1
• InChI: InChI=1S/C16H21N7O/c1-12-14(13(2)23-16(20-12)17-11-19-23)5-6-15(24)21(3)9-10-22-8-4-7-18-22/h4,7-8,11H,5-6,9-10H2,1-3H3
• InChIKey: PZHWAHDNOWZGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.49565753
• LogD (pH = 7.4): 0.4957898
• Log P: 0.4957915
• Molar Refractivity: 113.8627 cm^3
• Polarizability: 33.735836 Å^3
• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.25
• LOG S: -2.68
• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 6