5-(1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazol-4-yl)pyrimidine

• ChemBase ID: 377354
• Molecular Formular: C12H13N7O
• Molecular Mass: 271.27792
• Monoisotopic Mass: 271.11815807
• SMILES: n1nc(cn1Cc1n[nH]c(c1)COC)c1cncnc1
• Canonical SMILES: COCc1[nH]nc(c1)Cn1nnc(c1)c1cncnc1
• InChI: InChI=1S/C12H13N7O/c1-20-7-11-2-10(15-16-11)5-19-6-12(17-18-19)9-3-13-8-14-4-9/h2-4,6,8H,5,7H2,1H3,(H,15,16)
• InChIKey: RRPWIAQSULQTAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.006541
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.035529334
• LogD (pH = 7.4): 0.035699937
• Log P: 0.03570222
• Molar Refractivity: 83.9693 cm^3
• Polarizability: 27.97979 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.37
• LOG S: -1.32
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 5