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

• ChemBase ID: 533750
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c12n(nc(c1)CNC(=O)c1cc(c(cc1)O)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(c(c1)C)O)C1CCC1
• InChI: InChI=1S/C21H26N4O3/c1-14-10-16(6-7-19(14)26)20(27)22-12-17-11-18-13-24(8-3-9-25(18)23-17)21(28)15-4-2-5-15/h6-7,10-11,15,26H,2-5,8-9,12-13H2,1H3,(H,22,27)
• InChIKey: VDMQPHUPUCWTTE-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-hydroxy-3-methylbenzamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-hydroxy-3-methylbenzamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-hydroxy-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6920892
• LogD (pH = 7.4): 1.6769288
• Log P: 1.6923152
• Molar Refractivity: 117.637 cm^3
• Polarizability: 40.115486 Å^3
• Polar Surface Area: 87.46 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: 1.41
• LOG S: -2.61
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4