N-(2-{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: 380816
• Molecular Formular: C21H24FN5O3
• Molecular Mass: 413.4453632
• Monoisotopic Mass: 413.18631787
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1c(ccc(c1)OC)F)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1)F
• InChI: InChI=1S/C21H24FN5O3/c1-29-16-4-5-17(22)15(13-16)14-26-9-7-20-25-24-19(27(20)11-10-26)6-8-23-21(28)18-3-2-12-30-18/h2-5,12-13H,6-11,14H2,1H3,(H,23,28)
• InChIKey: NHWSUVNNZQQGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{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-(2-{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-{2-[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: 14.024201
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1769543
• LogD (pH = 7.4): 0.5484252
• Log P: 1.0767703
• Molar Refractivity: 111.023 cm^3
• Polarizability: 40.944904 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.41
• LOG S: -3.98
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6