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

• ChemBase ID: 459639
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C15H22N6O/c1-3-20-11-16-8-13(20)9-17-15(22)14-7-12-10-19(2)5-4-6-21(12)18-14/h7-8,11H,3-6,9-10H2,1-2H3,(H,17,22)
• InChIKey: ZNBWNYURYNUILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.03429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2882476
• LogD (pH = 7.4): -0.46689498
• Log P: -0.2824065
• Molar Refractivity: 96.9713 cm^3
• Polarizability: 31.771044 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.31
• LOG S: -2.45
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4