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

• ChemBase ID: 503170
• Molecular Formular: C21H23FN6O2
• Molecular Mass: 410.4447232
• Monoisotopic Mass: 410.18665223
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)F)OC)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccncc1
• InChI: InChI=1S/C21H23FN6O2/c1-30-18-12-15(2-3-17(18)22)14-27-9-6-19-25-26-20(28(19)11-10-27)13-24-21(29)16-4-7-23-8-5-16/h2-5,7-8,12H,6,9-11,13-14H2,1H3,(H,24,29)
• InChIKey: ZXUYTFLWBDJZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(4-fluoro-3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-({7-[(4-fluoro-3-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-4-carboxamide
• Synonyms: N-{[7-(4-fluoro-3-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010132
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7682745
• LogD (pH = 7.4): -0.023272775
• Log P: 0.5618385
• Molar Refractivity: 111.7758 cm^3
• Polarizability: 41.300682 Å^3
• Polar Surface Area: 85.17 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: 0.53
• LOG S: -3.62
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5