1-({4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide

• ChemBase ID: 326320
• Molecular Formular: C24H35N5O2
• Molecular Mass: 425.567
• Monoisotopic Mass: 425.27907539
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2c(OCC1)ccc(c2)CN1CC(C(=O)N)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCOc2c(C1)cc(cc2)CN1CCCC(C1)C(=O)N)C
• InChI: InChI=1S/C24H35N5O2/c1-4-29-18(3)22(17(2)26-29)16-28-10-11-31-23-8-7-19(12-21(23)15-28)13-27-9-5-6-20(14-27)24(25)30/h7-8,12,20H,4-6,9-11,13-16H2,1-3H3,(H2,25,30)
• InChIKey: OTDYTUYLOYZDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-({4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide
• Synonyms: 1-({4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.05321
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.713886
• LogD (pH = 7.4): 0.31314084
• Log P: 1.7889912
• Molar Refractivity: 135.6935 cm^3
• Polarizability: 47.582733 Å^3
• Polar Surface Area: 76.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.31
• LOG S: -2.12
• Polar Surface Area: 76.62 Å^2
• Rotatable Bonds: 5