1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepane

• ChemBase ID: 465239
• Molecular Formular: C20H29FN4
• Molecular Mass: 344.4694632
• Monoisotopic Mass: 344.23762517
• SMILES: N1(C(CN(CCc2c[nH]nc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)CCc1c[nH]nc1)C
• InChI: InChI=1S/C20H29FN4/c1-16(2)20-15-24(11-8-18-12-22-23-13-18)9-3-10-25(20)14-17-4-6-19(21)7-5-17/h4-7,12-13,16,20H,3,8-11,14-15H2,1-2H3,(H,22,23)
• InChIKey: UUYHSTFBBJFGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21643914
• LogD (pH = 7.4): 1.2144223
• Log P: 3.5858123
• Molar Refractivity: 102.202 cm^3
• Polarizability: 38.880764 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -3.38
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6