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

• ChemBase ID: 574042
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)N1CCOCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(N1CCOCC1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H31N5O2/c25-19(22-9-11-26-12-10-22)20-14-16-13-18-15-23(7-4-8-24(18)21-16)17-5-2-1-3-6-17/h13,17H,1-12,14-15H2,(H,20,25)
• InChIKey: BSIQMEQXBIVFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.933952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.71522
• LogD (pH = 7.4): 0.058014955
• Log P: 0.8716022
• Molar Refractivity: 112.2318 cm^3
• Polarizability: 38.906822 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.42
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3