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

• ChemBase ID: 457635
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(Cn2nnc(c2)CCCC)CCC1
• Canonical SMILES: CCCCc1nnn(c1)CC1CCCN(C1)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C18H24N8O/c1-2-3-7-15-13-25(23-21-15)12-14-6-4-9-24(11-14)17(27)16-20-18-19-8-5-10-26(18)22-16/h5,8,10,13-14H,2-4,6-7,9,11-12H2,1H3
• InChIKey: WXVBNPMRSKQDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-butyl-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-butyl-1,2,3-triazol-1-yl)methyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• Synonyms: 2-({3-[(4-butyl-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): 2.16843
• LogD (pH = 7.4): 2.1684346
• Log P: 2.1684349
• Molar Refractivity: 124.0586 cm^3
• Polarizability: 37.554066 Å^3
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.46
• LOG S: -2.28
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 6