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

• ChemBase ID: 466118
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H34N4O2/c1-21(2)12-16(7-10-27-21)14-24-8-4-9-25-19(15-24)11-18(23-25)13-22-20(26)17-5-3-6-17/h11,16-17H,3-10,12-15H2,1-2H3,(H,22,26)
• InChIKey: PEMYZXBNIYDAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(2,2-dimethyloxan-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-({5-[(2,2-dimethyloxan-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-({5-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0843889
• LogD (pH = 7.4): 0.6893767
• Log P: 1.5203289
• Molar Refractivity: 118.0237 cm^3
• Polarizability: 41.44103 Å^3
• Polar Surface Area: 59.39 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: 1.05
• LOG S: -2.83
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5