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

• ChemBase ID: 789584
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)CCNC(=O)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C1CCCCC1)CCNC(=O)C
• InChI: InChI=1S/C19H31N5O2/c1-15(25)20-9-8-19(26)21-13-16-12-18-14-23(10-5-11-24(18)22-16)17-6-3-2-4-7-17/h12,17H,2-11,13-14H2,1H3,(H,20,25)(H,21,26)
• InChIKey: CZSOGPRHMKOESP-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)-3-acetamidopropanamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-acetamidopropanamide
• Synonyms: N~3~-acetyl-N~1~-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4788072
• LogD (pH = 7.4): -0.7055718
• Log P: 0.10802552
• Molar Refractivity: 112.1901 cm^3
• Polarizability: 39.01383 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.25
• LOG S: -2.93
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6