4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one

• ChemBase ID: 856972
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(CN(C(=O)c2cc(c3c[nH]nc3)ccc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cccc(c1)c1c[nH]nc1)C
• InChI: InChI=1S/C22H28N4O2/c1-15(2)20-14-25(9-8-21(27)26(20)13-16-6-7-16)22(28)18-5-3-4-17(10-18)19-11-23-24-12-19/h3-5,10-12,15-16,20H,6-9,13-14H2,1-2H3,(H,23,24)
• InChIKey: UOMPSXSAJQJRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-3-isopropyl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-3-isopropyl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4910922
• LogD (pH = 7.4): 2.4911747
• Log P: 2.4911757
• Molar Refractivity: 109.5404 cm^3
• Polarizability: 42.76596 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: 2.06
• LOG S: -3.73
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5