4-benzyl-3-ethyl-1-(1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 389311
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(C(=O)CCN(C(=O)c2n[nH]cc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C18H22N4O2/c1-2-15-13-21(18(24)16-8-10-19-20-16)11-9-17(23)22(15)12-14-6-4-3-5-7-14/h3-8,10,15H,2,9,11-13H2,1H3,(H,19,20)
• InChIKey: IRVQVULGOYANOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(1H-pyrazol-3-ylcarbonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.313419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8087151
• LogD (pH = 7.4): 1.8081979
• Log P: 1.8087237
• Molar Refractivity: 92.2312 cm^3
• Polarizability: 34.791553 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.36
• LOG S: -1.89
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4