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

• ChemBase ID: 863877
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C21H25N5O/c22-12-16-5-7-17(8-6-16)14-25-9-2-10-26-20(15-25)11-19(24-26)13-23-21(27)18-3-1-4-18/h5-8,11,18H,1-4,9-10,13-15H2,(H,23,27)
• InChIKey: NUTHHNJCGDGBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.067746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.004849041
• LogD (pH = 7.4): 1.6305774
• Log P: 1.9819597
• Molar Refractivity: 116.0074 cm^3
• Polarizability: 40.00447 Å^3
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -2.48
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 5