1-(4-chloro-1-ethyl-1H-pyrazole-3-carbonyl)-4-(furan-3-carbonyl)-1,4-diazepane

• ChemBase ID: 501551
• Molecular Formular: C16H19ClN4O3
• Molecular Mass: 350.80006
• Monoisotopic Mass: 350.11456817
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: CCn1nc(c(c1)Cl)C(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C16H19ClN4O3/c1-2-21-10-13(17)14(18-21)16(23)20-6-3-5-19(7-8-20)15(22)12-4-9-24-11-12/h4,9-11H,2-3,5-8H2,1H3
• InChIKey: KEUHNLDTHVJVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1-ethyl-1H-pyrazole-3-carbonyl)-4-(furan-3-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-chloro-1-ethylpyrazole-3-carbonyl)-4-(furan-3-carbonyl)-1,4-diazepane
• Synonyms: 1-[(4-chloro-1-ethyl-1H-pyrazol-3-yl)carbonyl]-4-(3-furoyl)-1,4-diazepane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.37
• LOG S: -2.07
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.1741946
• LogD (pH = 7.4): 1.1741948
• Log P: 1.1741948
• Molar Refractivity: 101.3852 cm^3
• Polarizability: 33.411037 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3