3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 424303
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: n12c(nnc1CCc1ccccc1)CCNCC2
• Canonical SMILES: N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C14H18N4/c1-2-4-12(5-3-1)6-7-13-16-17-14-8-9-15-10-11-18(13)14/h1-5,15H,6-11H2
• InChIKey: JVSCBIIONGKQLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8318688
• LogD (pH = 7.4): -0.37545744
• Log P: 1.2169765
• Molar Refractivity: 73.1947 cm^3
• Polarizability: 27.390787 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -1.1
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3