4-(4-methyl-1H-pyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyrimidine

• ChemBase ID: 849419
• Molecular Formular: C11H10N6
• Molecular Mass: 226.2373
• Monoisotopic Mass: 226.09669435
• SMILES: n1(ncc(c1)C)c1cc(c2n[nH]cc2)ncn1
• Canonical SMILES: Cc1cnn(c1)c1ncnc(c1)c1n[nH]cc1
• InChI: InChI=1S/C11H10N6/c1-8-5-15-17(6-8)11-4-10(12-7-13-11)9-2-3-14-16-9/h2-7H,1H3,(H,14,16)
• InChIKey: FQHGWIQNOVJXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1H-pyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyrimidine
• IUPAC Traditional name: 4-(4-methylpyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyrimidine
• Synonyms: 4-(4-methyl-1H-pyrazol-1-yl)-6-(1H-pyrazol-3-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9664862
• LogD (pH = 7.4): 1.966542
• Log P: 1.9665428
• Molar Refractivity: 64.5183 cm^3
• Polarizability: 24.478456 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -2.17
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2