4-oxo-4-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butanamide

• ChemBase ID: 493530
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)CCC(=O)N)CC2
• Canonical SMILES: NC(=O)CCC(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C18H23N5O2/c19-15(24)7-9-18(25)22-11-10-17-21-20-16(23(17)13-12-22)8-6-14-4-2-1-3-5-14/h1-5H,6-13H2,(H2,19,24)
• InChIKey: PSANOKDSWHTYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.735971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15569255
• LogD (pH = 7.4): -0.1551678
• Log P: -0.1551611
• Molar Refractivity: 95.4761 cm^3
• Polarizability: 35.8253 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.01
• LOG S: -2.99
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 6