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

• ChemBase ID: 348795
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c1(n2c(nn1)CCN(CC2)CC1CCCCC1)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)CC1CCCCC1)NC(=O)c1ccccc1C
• InChI: InChI=1S/C23H33N5O/c1-17-8-6-7-11-20(17)23(29)24-18(2)22-26-25-21-12-13-27(14-15-28(21)22)16-19-9-4-3-5-10-19/h6-8,11,18-19H,3-5,9-10,12-16H2,1-2H3,(H,24,29)
• InChIKey: FLFZAFYSVNJKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.265642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13722819
• LogD (pH = 7.4): 1.7872465
• Log P: 3.2664762
• Molar Refractivity: 117.9206 cm^3
• Polarizability: 44.302044 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -4.92
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5