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

• ChemBase ID: 475973
• Molecular Formular: C22H26ClN5O2
• Molecular Mass: 427.92714
• Monoisotopic Mass: 427.17750278
• SMILES: c1(n2c(nn1)CCN(Cc1c(Cl)cccc1)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: O=C(c1ccoc1)NC(c1nnc2n1CCN(CC2)Cc1ccccc1Cl)C(C)C
• InChI: InChI=1S/C22H26ClN5O2/c1-15(2)20(24-22(29)17-8-12-30-14-17)21-26-25-19-7-9-27(10-11-28(19)21)13-16-5-3-4-6-18(16)23/h3-6,8,12,14-15,20H,7,9-11,13H2,1-2H3,(H,24,29)
• InChIKey: NKRDJWULRSUHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64723235
• LogD (pH = 7.4): 2.393293
• Log P: 2.99503
• Molar Refractivity: 118.0608 cm^3
• Polarizability: 44.257442 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.41
• LOG S: -3.92
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5