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

• ChemBase ID: 629526
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C19H28N6O/c1-2-24-13-15(10-21-24)12-23-7-4-8-25-18(14-23)9-17(22-25)11-20-19(26)16-5-3-6-16/h9-10,13,16H,2-8,11-12,14H2,1H3,(H,20,26)
• InChIKey: YJJGYLURVOJIFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-({5-[(1-ethylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-({5-[(1-ethyl-1H-pyrazol-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: 13.943372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.98326546
• LogD (pH = 7.4): 0.61013824
• Log P: 0.9105315
• Molar Refractivity: 123.9378 cm^3
• Polarizability: 38.59238 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.52
• LOG S: -2.67
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6