1-({1-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-1,4-diazepane

• ChemBase ID: 635425
• Molecular Formular: C17H26N8
• Molecular Mass: 342.44194
• Monoisotopic Mass: 342.22804287
• SMILES: n1n(cc(n1)CN1CCCNCC1)C1CCN(c2nccnc2)CC1
• Canonical SMILES: N1CCCN(CC1)Cc1nnn(c1)C1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C17H26N8/c1-4-18-7-11-23(8-1)13-15-14-25(22-21-15)16-2-9-24(10-3-16)17-12-19-5-6-20-17/h5-6,12,14,16,18H,1-4,7-11,13H2
• InChIKey: PNSPBRZRZPJNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-1,4-diazepane
• IUPAC Traditional name: 1-({1-[1-(pyrazin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)-1,4-diazepane
• Synonyms: 1-{[1-(1-pyrazin-2-ylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.7298462
• LogD (pH = 7.4): -2.8700144
• Log P: -0.3558309
• Molar Refractivity: 108.909 cm^3
• Polarizability: 36.976738 Å^3
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.34
• LOG S: -1.71
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 4