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

• ChemBase ID: 859635
• Molecular Formular: C17H22N8S
• Molecular Mass: 370.47518
• Monoisotopic Mass: 370.16881374
• SMILES: c1(n(c(nn1)C1CN(c2nc(ncc2)SC)CCC1)C)Cn1nccc1
• Canonical SMILES: CSc1nccc(n1)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H22N8S/c1-23-15(12-25-10-4-7-19-25)21-22-16(23)13-5-3-9-24(11-13)14-6-8-18-17(20-14)26-2/h4,6-8,10,13H,3,5,9,11-12H2,1-2H3
• InChIKey: KLGMPWNUQRYNOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6688792
• LogD (pH = 7.4): 1.9723314
• Log P: 1.9781684
• Molar Refractivity: 117.1629 cm^3
• Polarizability: 38.471146 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.39
• LOG S: -3.09
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5