N-{1-[7-(but-2-ynoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3-methoxypropanamide

• ChemBase ID: 608942
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: c1(n2c(nn1)CCN(C(=O)C#CC)CC2)C(NC(=O)CCOC)CC(C)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)C#CC)CC(C)C
• InChI: InChI=1S/C19H29N5O3/c1-5-6-18(26)23-9-7-16-21-22-19(24(16)11-10-23)15(13-14(2)3)20-17(25)8-12-27-4/h14-15H,7-13H2,1-4H3,(H,20,25)
• InChIKey: WPAYNAICPHXULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(but-2-ynoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3-methoxypropanamide
• IUPAC Traditional name: N-{1-[7-(but-2-ynoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3-methoxypropanamide
• Synonyms: N-{1-[7-(2-butynoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.64472
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5701866
• LogD (pH = 7.4): 0.5702353
• Log P: 0.5702382
• Molar Refractivity: 104.2026 cm^3
• Polarizability: 38.898212 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.64
• LOG S: -4.07
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6