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

• ChemBase ID: 420434
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)C1OCCNC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1CNCCO1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H31N5O2/c25-19(18-13-20-7-10-26-18)21-12-15-11-17-14-23(8-4-9-24(17)22-15)16-5-2-1-3-6-16/h11,16,18,20H,1-10,12-14H2,(H,21,25)
• InChIKey: VOHAKUWVFPHNLP-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-2-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)morpholine-2-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]morpholine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.222462
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.302289
• LogD (pH = 7.4): -0.83258194
• Log P: 0.4782024
• Molar Refractivity: 111.6413 cm^3
• Polarizability: 39.29093 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.32
• LOG S: -2.87
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4