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

• ChemBase ID: 533645
• Molecular Formular: C23H24N6O2
• Molecular Mass: 416.47566
• Monoisotopic Mass: 416.19607404
• SMILES: c1(n2c(nn1)CCN(Cc1c3ncccc3ccc1)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1cccc2c1nccc2)NC(=O)c1ccco1
• InChI: InChI=1S/C23H24N6O2/c1-16(25-23(30)19-8-4-14-31-19)22-27-26-20-9-11-28(12-13-29(20)22)15-18-6-2-5-17-7-3-10-24-21(17)18/h2-8,10,14,16H,9,11-13,15H2,1H3,(H,25,30)
• InChIKey: PXAYODPQMFZOTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(quinolin-8-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-(quinolin-8-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-(8-quinolinylmethyl)-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: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7489214
• LogD (pH = 7.4): 0.9945914
• Log P: 1.5811458
• Molar Refractivity: 118.0592 cm^3
• Polarizability: 45.291862 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.65
• LOG S: -4.53
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5