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

• ChemBase ID: 673753
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: N1(C(=O)c2n[nH]cc2)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1n[nH]cc1)C
• InChI: InChI=1S/C19H25FN4O/c1-14(2)18-13-24(19(25)17-8-9-21-22-17)11-3-10-23(18)12-15-4-6-16(20)7-5-15/h4-9,14,18H,3,10-13H2,1-2H3,(H,21,22)
• InChIKey: RPDJIRNPSJXSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.6317268
• LogD (pH = 7.4): 2.3874276
• Log P: 3.0395973
• Molar Refractivity: 97.4041 cm^3
• Polarizability: 36.60426 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.317191
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.53
• LOG S: -3.02
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3