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

• ChemBase ID: 617672
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC2)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C22H27N5O2/c1-2-17-3-5-18(6-4-17)15-26-11-8-21-25-24-20(27(21)13-12-26)7-10-23-22(28)19-9-14-29-16-19/h3-6,9,14,16H,2,7-8,10-13,15H2,1H3,(H,23,28)
• InChIKey: IVKXZKHYCMRQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39888465
• LogD (pH = 7.4): 1.3713963
• Log P: 2.1297286
• Molar Refractivity: 114.1081 cm^3
• Polarizability: 42.289555 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.23
• LOG S: -4.43
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6