4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 625348
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C20H22N4O2/c1-14-18(11-23(2)22-14)13-24-6-7-26-20-17(12-24)8-16(9-19(20)25)15-4-3-5-21-10-15/h3-5,8-11,25H,6-7,12-13H2,1-2H3
• InChIKey: GDGBDSMCJLQHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.603595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6678888
• LogD (pH = 7.4): 1.9006135
• Log P: 1.9951373
• Molar Refractivity: 112.1626 cm^3
• Polarizability: 39.74575 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.7
• LOG S: -3.4
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3