(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase ID: 830698
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1n2c(cc1CN1Cc3c(OCC1)ccc(c3)CO)CNCC2
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C17H22N4O2/c22-12-13-1-2-17-14(7-13)10-20(5-6-23-17)11-15-8-16-9-18-3-4-21(16)19-15/h1-2,7-8,18,22H,3-6,9-12H2
• InChIKey: QQULPURTOFGBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC Traditional name: (4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• Synonyms: [4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2832823
• LogD (pH = 7.4): -0.08233467
• Log P: 0.35872668
• Molar Refractivity: 100.0611 cm^3
• Polarizability: 34.25799 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.95
• LOG S: 0.33
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3