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

• ChemBase ID: 373011
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: c12n(nc(c1)CNC(=O)N1CCCCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H33N5O/c26-20(23-10-5-2-6-11-23)21-15-17-14-19-16-24(12-7-13-25(19)22-17)18-8-3-1-4-9-18/h14,18H,1-13,15-16H2,(H,21,26)
• InChIKey: NCCWEVJSYXTKOM-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)piperidine-1-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidine-1-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.082528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6463534
• LogD (pH = 7.4): 1.1268816
• Log P: 1.9404688
• Molar Refractivity: 115.2993 cm^3
• Polarizability: 40.04129 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -3.72
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3