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

• ChemBase ID: 832926
• Molecular Formular: C21H35N5O
• Molecular Mass: 373.5355
• Monoisotopic Mass: 373.28416077
• SMILES: c12n(nc(c1)CNC(=O)C1N(C)CCCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: CN1CCCCC1C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H35N5O/c1-24-11-6-5-10-20(24)21(27)22-15-17-14-19-16-25(12-7-13-26(19)23-17)18-8-3-2-4-9-18/h14,18,20H,2-13,15-16H2,1H3,(H,22,27)
• InChIKey: GZSAJUPZMRCOGR-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)-1-methylpiperidine-2-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpiperidine-2-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-methylpiperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.793645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6421952
• LogD (pH = 7.4): 0.7658861
• Log P: 1.9301169
• Molar Refractivity: 120.0035 cm^3
• Polarizability: 42.272667 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -3.15
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4