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

• ChemBase ID: 831584
• Molecular Formular: C21H35N5O
• Molecular Mass: 373.5355
• Monoisotopic Mass: 373.28416077
• SMILES: c12n(nc(c1)CNC(=O)CN1CCCCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H35N5O/c27-21(17-24-10-5-2-6-11-24)22-15-18-14-20-16-25(12-7-13-26(20)23-18)19-8-3-1-4-9-19/h14,19H,1-13,15-17H2,(H,22,27)
• InChIKey: HKVAPNPRPTUKLI-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)-2-(piperidin-1-yl)acetamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(piperidin-1-yl)acetamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-piperidin-1-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.825828
• LogD (pH = 7.4): 0.57001287
• Log P: 1.7181606
• Molar Refractivity: 120.2582 cm^3
• Polarizability: 42.272667 Å^3
• Polar Surface Area: 53.4 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: 2.2
• LOG S: -3.8
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5