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

• ChemBase ID: 555948
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C21H28N4O3/c1-28-20-7-6-15(10-19(20)26)13-24-8-3-9-25-18(14-24)11-17(23-25)12-22-21(27)16-4-2-5-16/h6-7,10-11,16,26H,2-5,8-9,12-14H2,1H3,(H,22,27)
• InChIKey: MOGMVFBDWSGAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(3-hydroxy-4-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-({5-[(3-hydroxy-4-methoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-{[5-(3-hydroxy-4-methoxybenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.852227
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.37059963
• LogD (pH = 7.4): 1.570784
• Log P: 1.664627
• Molar Refractivity: 118.7299 cm^3
• Polarizability: 41.3071 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.04
• LOG S: -3.28
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6