2-{3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrazine

• ChemBase ID: 853004
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1nc(cn1CC1CN(C(=O)c2nccnc2)CCC1)CCCC
• Canonical SMILES: CCCCc1nnn(c1)CC1CCCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C17H24N6O/c1-2-3-6-15-13-23(21-20-15)12-14-5-4-9-22(11-14)17(24)16-10-18-7-8-19-16/h7-8,10,13-14H,2-6,9,11-12H2,1H3
• InChIKey: HVCUMDLLTJXJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrazine
• IUPAC Traditional name: 2-{3-[(4-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrazine
• Synonyms: 2-({3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3018063
• LogD (pH = 7.4): 1.3018112
• Log P: 1.3018112
• Molar Refractivity: 102.165 cm^3
• Polarizability: 34.53399 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.37
• LOG S: -1.91
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 6