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

• ChemBase ID: 821859
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)cc(n[nH]1)C1CC1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C21H26N4O2/c1-2-17-14-24(21(27)19-12-18(22-23-19)16-8-9-16)11-10-20(26)25(17)13-15-6-4-3-5-7-15/h3-7,12,16-17H,2,8-11,13-14H2,1H3,(H,22,23)
• InChIKey: HXNCZQRCJRZFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.685679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.253924
• LogD (pH = 7.4): 2.251851
• Log P: 2.254041
• Molar Refractivity: 104.4714 cm^3
• Polarizability: 39.500984 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -3.08
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5