4-benzyl-3-ethyl-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one

• ChemBase ID: 769840
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)cn(nc1)C(C)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-4-19-15-23(21(27)18-12-22-25(14-18)16(2)3)11-10-20(26)24(19)13-17-8-6-5-7-9-17/h5-9,12,14,16,19H,4,10-11,13,15H2,1-3H3
• InChIKey: VFVOTZRELIKLQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(1-isopropylpyrazole-4-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3199203
• LogD (pH = 7.4): 2.3199322
• Log P: 2.3199325
• Molar Refractivity: 116.9866 cm^3
• Polarizability: 40.224594 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: 1.7
• LOG S: -3.34
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5