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

• ChemBase ID: 456941
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(c2ccccc2)cc1)C(NC(=O)c1occc1)C
• Canonical SMILES: O=C(c1ccco1)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C26H27N5O2/c1-19(27-26(32)23-8-5-17-33-23)25-29-28-24-13-14-30(15-16-31(24)25)18-20-9-11-22(12-10-20)21-6-3-2-4-7-21/h2-12,17,19H,13-16,18H2,1H3,(H,27,32)
• InChIKey: YZHHYDFEEKEVPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.65
• LOG S: -5.39
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 129.2741 cm^3
• Polarizability: 49.628048 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.987584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5888894
• LogD (pH = 7.4): 2.3548415
• Log P: 3.0707166