4-(4-chloro-1H-pyrazole-3-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 850456
• Molecular Formular: C19H24ClFN4O
• Molecular Mass: 378.8714632
• Monoisotopic Mass: 378.16226731
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)c(c[nH]n1)Cl
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1n[nH]cc1Cl)C
• InChI: InChI=1S/C19H24ClFN4O/c1-13(2)17-12-25(19(26)18-16(20)10-22-23-18)9-3-8-24(17)11-14-4-6-15(21)7-5-14/h4-7,10,13,17H,3,8-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: QHTDAIAUVODYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-1H-pyrazole-3-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 4-(4-chloro-1H-pyrazole-3-carbonyl)-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• Synonyms: 4-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.115058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3137573
• LogD (pH = 7.4): 3.0553079
• Log P: 3.643642
• Molar Refractivity: 102.2089 cm^3
• Polarizability: 38.547276 Å^3
• Polar Surface Area: 52.23 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.52
• Polar Surface Area: 52.23 Å^2