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

• ChemBase ID: 410828
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccccc1)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)19(21-18(26)14-27-3)20-23-22-17-9-10-24(11-12-25(17)20)13-16-7-5-4-6-8-16/h4-8,15,19H,9-14H2,1-3H3,(H,21,26)
• InChIKey: WRHPMHDPGXSGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.510319
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2966074
• LogD (pH = 7.4): 0.47281513
• Log P: 1.2224437
• Molar Refractivity: 106.5255 cm^3
• Polarizability: 40.494392 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.53
• LOG S: -2.15
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5