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

• ChemBase ID: 737837
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(cc([nH]n1)N)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C18H23N5O2/c1-2-14-12-22(18(25)15-10-16(19)21-20-15)9-8-17(24)23(14)11-13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3,(H3,19,20,21)
• InChIKey: GDPAFWQAEZYYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.658562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0690207
• LogD (pH = 7.4): 1.0688545
• Log P: 1.0690888
• Molar Refractivity: 96.1849 cm^3
• Polarizability: 35.936035 Å^3
• Polar Surface Area: 95.32 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: 0.05
• LOG S: -3.04
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4