4-[1-propyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]azepane

• ChemBase ID: 747927
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: n1c(n(nc1c1ccncc1)CCC)C1CCNCCC1
• Canonical SMILES: CCCn1nc(nc1C1CCNCCC1)c1ccncc1
• InChI: InChI=1S/C16H23N5/c1-2-12-21-16(14-4-3-8-17-11-7-14)19-15(20-21)13-5-9-18-10-6-13/h5-6,9-10,14,17H,2-4,7-8,11-12H2,1H3
• InChIKey: QFEBXNKEXZEQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-propyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]azepane
• IUPAC Traditional name: 4-[2-propyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]azepane
• Synonyms: 4-(1-propyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)azepane

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0716482
• LogD (pH = 7.4): -0.4772952
• Log P: 2.2821937
• Molar Refractivity: 106.1356 cm^3
• Polarizability: 32.85035 Å^3
• Polar Surface Area: 55.63 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -2.21
• Polar Surface Area: 55.63 Å^2