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

• ChemBase ID: 557578
• Molecular Formular: C24H21ClN4O2
• Molecular Mass: 432.90214
• Monoisotopic Mass: 432.13530361
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C24H21ClN4O2/c25-21-5-3-16(4-6-21)23-20(13-27-28-23)15-29-8-9-31-24-19(14-29)10-18(11-22(24)30)17-2-1-7-26-12-17/h1-7,10-13,30H,8-9,14-15H2,(H,27,28)
• InChIKey: PJLQQJIHVHNUCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.60482
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6974175
• LogD (pH = 7.4): 4.1846466
• Log P: 4.3772116
• Molar Refractivity: 121.9241 cm^3
• Polarizability: 49.052162 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.07
• LOG S: -4.52
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 4