2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase ID: 727219
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H22N4O2/c1-12-8-16(18)21(20-12)11-17(22)19-10-13-6-7-23-15-5-3-2-4-14(15)9-13/h2-5,8,13H,6-7,9-11,18H2,1H3,(H,19,22)
• InChIKey: WFZLWHFELVTCAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• Synonyms: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.152523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.85617816
• LogD (pH = 7.4): 0.87873423
• Log P: 0.8790295
• Molar Refractivity: 99.4819 cm^3
• Polarizability: 33.677944 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.66
• LOG S: -2.91
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4