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

• ChemBase ID: 503991
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c12n(nc(c1)CNC(=O)C1(CCNCC1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)C1(C)CCNCC1)C1CCC1
• InChI: InChI=1S/C20H31N5O2/c1-20(6-8-21-9-7-20)19(27)22-13-16-12-17-14-24(10-3-11-25(17)23-16)18(26)15-4-2-5-15/h12,15,21H,2-11,13-14H2,1H3,(H,22,27)
• InChIKey: XZJOANWRCWWNTH-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)-4-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpiperidine-4-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-methylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9370692
• LogD (pH = 7.4): -2.332444
• Log P: 0.2878769
• Molar Refractivity: 114.877 cm^3
• Polarizability: 40.207275 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -3.1
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4