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

• ChemBase ID: 853848
• Molecular Formular: C20H35N5O2
• Molecular Mass: 377.5242
• Monoisotopic Mass: 377.27907539
• 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/C20H35N5O2/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/h15-16,19H,4-14H2,1-3H3,(H,21,26)
• InChIKey: MROANSPKORGZFJ-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]-2-methylpropyl}-2-methoxyacetamide
• IUPAC Traditional name: N-{1-[7-(cyclohexylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}-2-methoxyacetamide
• Synonyms: N-{1-[7-(cyclohexylmethyl)-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: 12.531968
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.516717
• LogD (pH = 7.4): 0.13347888
• Log P: 1.6122539
• Molar Refractivity: 107.6579 cm^3
• Polarizability: 41.22969 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: 1.28
• LOG S: -2.53
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5