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

• ChemBase ID: 758442
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1nc2c(cc1)cccc2
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H27N5O/c29-23(18-6-3-7-18)24-14-20-13-21-16-27(11-4-12-28(21)26-20)15-19-10-9-17-5-1-2-8-22(17)25-19/h1-2,5,8-10,13,18H,3-4,6-7,11-12,14-16H2,(H,24,29)
• InChIKey: ZMJYWJSNIFLYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.070273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8904708
• LogD (pH = 7.4): 2.2296429
• Log P: 2.36499
• Molar Refractivity: 123.6849 cm^3
• Polarizability: 44.806072 Å^3
• Polar Surface Area: 63.05 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: 0.86
• LOG S: -2.77
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5