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

• ChemBase ID: 390479
• Molecular Formular: C21H24FN5O3
• Molecular Mass: 413.4453632
• Monoisotopic Mass: 413.18631787
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)OC)F)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)C)F
• InChI: InChI=1S/C21H24FN5O3/c1-14(23-21(28)18-4-3-11-30-18)20-25-24-19-7-8-26(9-10-27(19)20)13-15-12-16(29-2)5-6-17(15)22/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,23,28)
• InChIKey: PZDUSVDCVSXEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2-fluoro-5-methoxyphenyl)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-[(2-fluoro-5-methoxyphenyl)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-(2-fluoro-5-methoxybenzyl)-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): -0.8034378
• LogD (pH = 7.4): 0.9108321
• Log P: 1.4085218
• Molar Refractivity: 110.8175 cm^3
• Polarizability: 40.943756 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.97
• LOG S: -3.69
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5