N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methyl-1H-imidazole-2-carboxamide

• ChemBase ID: 720033
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c12n(nc(c1)CNC(=O)c1nc(c[nH]1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1[nH]cc(n1)C)C1CCC1
• InChI: InChI=1S/C18H24N6O2/c1-12-9-19-16(21-12)17(25)20-10-14-8-15-11-23(6-3-7-24(15)22-14)18(26)13-4-2-5-13/h8-9,13H,2-7,10-11H2,1H3,(H,19,21)(H,20,25)
• InChIKey: JNSZBPXJECBRCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methyl-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methyl-1H-imidazole-2-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-methyl-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.273433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12900712
• LogD (pH = 7.4): -0.12717685
• Log P: -0.12709582
• Molar Refractivity: 107.6384 cm^3
• Polarizability: 36.36876 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -3.08
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4