1-methyl-N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 426951
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(n(ncc1)C)C(=O)NCCN1Cc2c(OC(C1)C)cccc2
• Canonical SMILES: CC1CN(CCNC(=O)c2ccnn2C)Cc2c(O1)cccc2
• InChI: InChI=1S/C17H22N4O2/c1-13-11-21(12-14-5-3-4-6-16(14)23-13)10-9-18-17(22)15-7-8-19-20(15)2/h3-8,13H,9-12H2,1-2H3,(H,18,22)
• InChIKey: MZXGZFYYEZCBKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide
• Synonyms: 1-methyl-N-[2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.430217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36553782
• LogD (pH = 7.4): 1.0543216
• Log P: 1.2259198
• Molar Refractivity: 100.3587 cm^3
• Polarizability: 33.85577 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -3.29
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4