N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 404995
• Molecular Formular: C17H22N8O2
• Molecular Mass: 370.40898
• Monoisotopic Mass: 370.18657198
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)c1c(nc(nc1)Cn1ncnc1)O)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)c1cnc(nc1O)Cn1ncnc1)C)C
• InChI: InChI=1S/C17H22N8O2/c1-5-25-12(4)15(11(3)23-25)10(2)21-16(26)13-6-19-14(22-17(13)27)7-24-9-18-8-20-24/h6,8-10H,5,7H2,1-4H3,(H,21,26)(H,19,22,27)
• InChIKey: YYFMJLRFTQJZFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.774373
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.019988
• LogD (pH = 7.4): 1.021868
• Log P: 1.0220726
• Molar Refractivity: 123.6172 cm^3
• Polarizability: 36.572865 Å^3
• Polar Surface Area: 123.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.32
• LOG S: -3.48
• Polar Surface Area: 123.64 Å^2
• Rotatable Bonds: 6