N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 428510
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(c(nn(c1)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cn(nc1C)C)C1CCC1
• InChI: InChI=1S/C19H26N6O2/c1-13-17(12-23(2)21-13)18(26)20-10-15-9-16-11-24(7-4-8-25(16)22-15)19(27)14-5-3-6-14/h9,12,14H,3-8,10-11H2,1-2H3,(H,20,26)
• InChIKey: YBKIUBMIWYJKHR-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)-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-dimethylpyrazole-4-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.305815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04151466
• LogD (pH = 7.4): 0.041686703
• Log P: 0.04168938
• Molar Refractivity: 124.1098 cm^3
• Polarizability: 38.108833 Å^3
• Polar Surface Area: 85.05 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: 0.14
• LOG S: -3.33
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4