4-benzyl-3-ethyl-1-[2-(1H-pyrazol-1-yl)acetyl]-1,4-diazepan-5-one

• ChemBase ID: 492370
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)CCN(C(=O)Cn2nccc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)Cn1cccn1
• InChI: InChI=1S/C19H24N4O2/c1-2-17-14-21(19(25)15-22-11-6-10-20-22)12-9-18(24)23(17)13-16-7-4-3-5-8-16/h3-8,10-11,17H,2,9,12-15H2,1H3
• InChIKey: XACVRDRMYVOBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-[2-(1H-pyrazol-1-yl)acetyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-[2-(pyrazol-1-yl)acetyl]-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(1H-pyrazol-1-ylacetyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3668375
• LogD (pH = 7.4): 1.3669485
• Log P: 1.3669498
• Molar Refractivity: 106.6476 cm^3
• Polarizability: 36.834274 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.84
• LOG S: -3.25
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5