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

• ChemBase ID: 470064
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)N(CC)CC)CC2
• Canonical SMILES: CCN(C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1)CC
• InChI: InChI=1S/C19H27N5O/c1-3-22(4-2)19(25)23-13-12-18-21-20-17(24(18)15-14-23)11-10-16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3
• InChIKey: JZQIGEUBHZSXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6538098
• LogD (pH = 7.4): 1.6543345
• Log P: 1.6543412
• Molar Refractivity: 100.7279 cm^3
• Polarizability: 37.57366 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -3.96
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5