N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)oxolane-3-carboxamide

• ChemBase ID: 818357
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c12n(nc(c1)CNC(=O)C1COCC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C1COCC1
• InChI: InChI=1S/C16H26N4O2/c1-2-5-19-6-3-7-20-15(11-19)9-14(18-20)10-17-16(21)13-4-8-22-12-13/h9,13H,2-8,10-12H2,1H3,(H,17,21)
• InChIKey: WQNJSOZOEKLCIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)oxolane-3-carboxamide
• IUPAC Traditional name: N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)oxolane-3-carboxamide
• Synonyms: N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]tetrahydrofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.743415
• LogD (pH = 7.4): -1.005849
• Log P: 0.18870042
• Molar Refractivity: 96.9413 cm^3
• Polarizability: 32.971436 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: -0.51
• LOG S: -2.31
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5