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

• ChemBase ID: 463957
• Molecular Formular: C20H21F2N5O2
• Molecular Mass: 401.4098464
• Monoisotopic Mass: 401.16633138
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1cc(cc(c1)F)F)CC2
• Canonical SMILES: Fc1cc(CN2CCc3n(CC2)c(nn3)CCNC(=O)c2ccco2)cc(c1)F
• InChI: InChI=1S/C20H21F2N5O2/c21-15-10-14(11-16(22)12-15)13-26-6-4-19-25-24-18(27(19)8-7-26)3-5-23-20(28)17-2-1-9-29-17/h1-2,9-12H,3-8,13H2,(H,23,28)
• InChIKey: PMHCWWDLZSWHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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-(3,5-difluorobenzyl)-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: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94852054
• LogD (pH = 7.4): 0.7932513
• Log P: 1.3771435
• Molar Refractivity: 104.7762 cm^3
• Polarizability: 38.147747 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: 0.49
• LOG S: -4.56
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6