N-{2-[7-(2,2-diphenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-3-carboxamide

• ChemBase ID: 836587
• Molecular Formular: C27H29N5O2
• Molecular Mass: 455.55146
• Monoisotopic Mass: 455.23212519
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC(c1ccccc1)c1ccccc1)CC2
• Canonical SMILES: O=C(c1cocc1)NCCc1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H29N5O2/c33-27(23-13-18-34-20-23)28-14-11-25-29-30-26-12-15-31(16-17-32(25)26)19-24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,13,18,20,24H,11-12,14-17,19H2,(H,28,33)
• InChIKey: DGSMXNOPCITKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[7-(2,2-diphenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-3-carboxamide
• IUPAC Traditional name: N-{2-[7-(2,2-diphenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-3-carboxamide
• Synonyms: N-{2-[7-(2,2-diphenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-furamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.037609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3519101
• LogD (pH = 7.4): 1.1025405
• Log P: 2.9591765
• Molar Refractivity: 133.7875 cm^3
• Polarizability: 50.036312 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 1.84
• LOG S: -5.47