4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 502104
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c([nH]nc1C)C)CN1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C21H25N5O2/c1-12-9-22-15(4)20(23-12)16-7-17-10-26(5-6-28-21(17)19(27)8-16)11-18-13(2)24-25-14(18)3/h7-9,27H,5-6,10-11H2,1-4H3,(H,24,25)
• InChIKey: YNYXKGDNSWJSQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3,6-dimethylpyrazin-2-yl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.40995
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.17664331
• LogD (pH = 7.4): 1.3987901
• Log P: 1.5019408
• Molar Refractivity: 108.7504 cm^3
• Polarizability: 42.37942 Å^3
• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.63
• LOG S: -2.35
• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 3