2-[(2-butoxyacetamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 608364
• Molecular Formular: C17H29N5O3
• Molecular Mass: 351.44386
• Monoisotopic Mass: 351.22703981
• SMILES: c12n(nc(c1)CNC(=O)COCCCC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCCCOCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C17H29N5O3/c1-4-5-9-25-13-16(23)18-11-14-10-15-12-21(17(24)20(2)3)7-6-8-22(15)19-14/h10H,4-9,11-13H2,1-3H3,(H,18,23)
• InChIKey: WNAUFUORLJRGCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-butoxyacetamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-[(2-butoxyacetamido)methyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-{[(butoxyacetyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.34977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3325245
• LogD (pH = 7.4): -0.33249688
• Log P: -0.3324961
• Molar Refractivity: 106.7413 cm^3
• Polarizability: 36.47788 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -3.15
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7