2-(1,4-oxazepan-4-ylmethyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 861959
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c12n(nc(c1)CN1CCCOCC1)CCCN(C(=O)Nc1ccccc1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CN1CCOCCC1)Nc1ccccc1
• InChI: InChI=1S/C20H27N5O2/c26-20(21-17-6-2-1-3-7-17)24-9-4-10-25-19(16-24)14-18(22-25)15-23-8-5-12-27-13-11-23/h1-3,6-7,14H,4-5,8-13,15-16H2,(H,21,26)
• InChIKey: FBZSDWFIRYKNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-oxazepan-4-ylmethyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-(1,4-oxazepan-4-ylmethyl)-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-(1,4-oxazepan-4-ylmethyl)-N-phenyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.383898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05942456
• LogD (pH = 7.4): 1.0735259
• Log P: 1.1498598
• Molar Refractivity: 117.6414 cm^3
• Polarizability: 40.078205 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -2.78
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3