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

• ChemBase ID: 833605
• Molecular Formular: C15H18N8O2
• Molecular Mass: 342.35582
• Monoisotopic Mass: 342.15527186
• SMILES: c1(C(=O)NC(Cc2[nH]nc(c2)C)C)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C15H18N8O2/c1-9(3-11-4-10(2)21-22-11)19-14(24)12-5-17-13(20-15(12)25)6-23-8-16-7-18-23/h4-5,7-9H,3,6H2,1-2H3,(H,19,24)(H,21,22)(H,17,20,25)
• InChIKey: RUKURNIJNDEBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.780185
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.42731854
• LogD (pH = 7.4): 0.4286643
• Log P: 0.4288596
• Molar Refractivity: 103.2458 cm^3
• Polarizability: 33.072754 Å^3
• Polar Surface Area: 134.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.6
• LOG S: -2.49
• Polar Surface Area: 134.5 Å^2
• Rotatable Bonds: 6