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

• ChemBase ID: 392432
• Molecular Formular: C22H30FN5O
• Molecular Mass: 399.5049032
• Monoisotopic Mass: 399.24343883
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(CC2)CC1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)CC1CCCCC1
• InChI: InChI=1S/C22H30FN5O/c23-19-8-6-18(7-9-19)22(29)24-12-10-20-25-26-21-11-13-27(14-15-28(20)21)16-17-4-2-1-3-5-17/h6-9,17H,1-5,10-16H2,(H,24,29)
• InChIKey: ZZRVMPSOFNRTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[7-(cyclohexylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-fluorobenzamide
• IUPAC Traditional name: N-{2-[7-(cyclohexylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-fluorobenzamide
• Synonyms: N-{2-[7-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62706405
• LogD (pH = 7.4): 0.975518
• Log P: 2.5640051
• Molar Refractivity: 113.3013 cm^3
• Polarizability: 42.21011 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -5.1
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6