1-[(4-fluorophenyl)methyl]-4-(1H-imidazol-4-ylmethyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 691128
• Molecular Formular: C19H27FN4
• Molecular Mass: 330.4428832
• Monoisotopic Mass: 330.2219751
• SMILES: N1(C(CN(Cc2nc[nH]c2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)Cc1c[nH]cn1)C
• InChI: InChI=1S/C19H27FN4/c1-15(2)19-13-23(12-18-10-21-14-22-18)8-3-9-24(19)11-16-4-6-17(20)7-5-16/h4-7,10,14-15,19H,3,8-9,11-13H2,1-2H3,(H,21,22)
• InChIKey: VCXLHRROLIVYFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7923389
• LogD (pH = 7.4): 1.1649157
• Log P: 2.955969
• Molar Refractivity: 96.1922 cm^3
• Polarizability: 37.120464 Å^3
• Polar Surface Area: 35.16 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: 2.19
• LOG S: -2.47
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5