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

• ChemBase ID: 343136
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(n2c(nn1)CCN(CC2)CC(C)C)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: CC(CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccccc1C)C)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)13-24-10-9-18-22-23-19(25(18)12-11-24)16(4)21-20(26)17-8-6-5-7-15(17)3/h5-8,14,16H,9-13H2,1-4H3,(H,21,26)
• InChIKey: AHQJWAJOTBTSOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{1-[7-(2-methylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• IUPAC Traditional name: 2-methyl-N-{1-[7-(2-methylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• Synonyms: N-[1-(7-isobutyl-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): -0.48479626
• LogD (pH = 7.4): 1.2652862
• Log P: 2.396496
• Molar Refractivity: 105.9198 cm^3
• Polarizability: 39.505806 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: 1.45
• LOG S: -4.17
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4