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

• ChemBase ID: 406902
• Molecular Formular: C23H27FN6O2
• Molecular Mass: 438.4978832
• Monoisotopic Mass: 438.21795235
• SMILES: n12c(nnc1CCN(Cc1c(ccc(c1)OC)F)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCn2c(CC1)nnc2CNC(=O)CCc1cccnc1)F
• InChI: InChI=1S/C23H27FN6O2/c1-32-19-5-6-20(24)18(13-19)16-29-10-8-21-27-28-22(30(21)12-11-29)15-26-23(31)7-4-17-3-2-9-25-14-17/h2-3,5-6,9,13-14H,4,7-8,10-12,15-16H2,1H3,(H,26,31)
• InChIKey: STGFTFTYMUABJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.805528
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3556842
• LogD (pH = 7.4): 0.45935753
• Log P: 0.98657256
• Molar Refractivity: 120.4282 cm^3
• Polarizability: 45.175156 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.2
• LOG S: -3.39
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7