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

• ChemBase ID: 462841
• Molecular Formular: C20H22FN5O2
• Molecular Mass: 383.4193832
• Monoisotopic Mass: 383.17575319
• SMILES: c1(n2c(nn1)CCN(Cc1cc(F)ccc1)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C20H22FN5O2/c1-14(22-20(27)17-6-3-11-28-17)19-24-23-18-7-8-25(9-10-26(18)19)13-15-4-2-5-16(21)12-15/h2-6,11-12,14H,7-10,13H2,1H3,(H,22,27)
• InChIKey: MJZNPHGLDSSYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(3-fluorophenyl)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-[(3-fluorophenyl)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-(3-fluorobenzyl)-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: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82532144
• LogD (pH = 7.4): 0.928484
• Log P: 1.5661931
• Molar Refractivity: 104.3543 cm^3
• Polarizability: 38.398506 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.91
• LOG S: -4.09
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5