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

• ChemBase ID: 686406
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c12n(nc(c1)CNC(=O)C1N(C)CCCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CN1CCCCC1C(=O)NCc1cc2n(n1)CCCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H31N5O2/c1-23-9-3-2-8-18(23)19(26)21-13-16-12-17-14-24(10-5-11-25(17)22-16)20(27)15-6-4-7-15/h12,15,18H,2-11,13-14H2,1H3,(H,21,26)
• InChIKey: XFGACMHNVCSTNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpiperidine-2-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpiperidine-2-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-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: 13.588017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4032191
• LogD (pH = 7.4): 0.231575
• Log P: 0.58210564
• Molar Refractivity: 115.2607 cm^3
• Polarizability: 40.207275 Å^3
• Polar Surface Area: 70.47 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: -0.16
• LOG S: -3.1
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4