1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 412246
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H22N6O/c27-20(19-16-26(23-22-19)18-8-2-1-3-9-18)25-12-6-11-24(13-14-25)15-17-7-4-5-10-21-17/h1-5,7-10,16H,6,11-15H2
• InChIKey: XTJVZVUPQZQNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(1-phenyl-1,2,3-triazole-4-carbonyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-(2-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.98080885
• LogD (pH = 7.4): 1.8229825
• Log P: 1.8573831
• Molar Refractivity: 104.1255 cm^3
• Polarizability: 39.909176 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.3
• LOG S: -2.11
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4