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

• ChemBase ID: 737081
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1)\C
• InChI: InChI=1S/C18H28N4O/c1-3-14(2)12-21-8-5-9-22-17(13-21)10-16(20-22)11-19-18(23)15-6-4-7-15/h3,10,15H,4-9,11-13H2,1-2H3,(H,19,23)/b14-3+
• InChIKey: XJSZUMTZWIQPGE-LZWSPWQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.575708
• LogD (pH = 7.4): 1.1683695
• Log P: 1.7626364
• Molar Refractivity: 104.7914 cm^3
• Polarizability: 35.70799 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -2.69
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5