3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine

• ChemBase ID: 672275
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(Cn2nnc(c2)CCC)CCC1
• Canonical SMILES: CCCc1nnn(c1)CC1CCCN(C1)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C17H22N8O/c1-2-5-14-12-24(22-20-14)11-13-6-3-8-23(10-13)16(26)15-19-17-18-7-4-9-25(17)21-15/h4,7,9,12-13H,2-3,5-6,8,10-11H2,1H3
• InChIKey: MOKCYBWWHPJOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• IUPAC Traditional name: 3-[(4-propyl-1,2,3-triazol-1-yl)methyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• Synonyms: 2-({3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7481909
• LogD (pH = 7.4): 1.7481955
• Log P: 1.7481955
• Molar Refractivity: 119.4576 cm^3
• Polarizability: 35.722294 Å^3
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.07
• LOG S: -3.04
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 5