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

• ChemBase ID: 335224
• Molecular Formular: C24H25N5O2
• Molecular Mass: 415.4876
• Monoisotopic Mass: 415.20082507
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(cc1)cccc3)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2)NC(=O)c1ccco1
• InChI: InChI=1S/C24H25N5O2/c1-17(25-24(30)21-7-4-14-31-21)23-27-26-22-10-11-28(12-13-29(22)23)16-18-8-9-19-5-2-3-6-20(19)15-18/h2-9,14-15,17H,10-13,16H2,1H3,(H,25,30)
• InChIKey: FSRFRQJDNLZVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.987584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.006888894
• LogD (pH = 7.4): 1.7630064
• Log P: 2.412968
• Molar Refractivity: 120.5881 cm^3
• Polarizability: 46.180862 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.94
• LOG S: -4.88
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5