1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 666051
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: N1(C(CN(C(=O)CCn2nccc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)CCn1cccn1
• InChI: InChI=1S/C21H29FN4O/c1-17(2)20-16-25(21(27)9-14-26-13-3-10-23-26)12-4-11-24(20)15-18-5-7-19(22)8-6-18/h3,5-8,10,13,17,20H,4,9,11-12,14-16H2,1-2H3
• InChIKey: HOHMCHBXHABWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-[3-(1H-pyrazol-1-yl)propanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15680236
• LogD (pH = 7.4): 1.9304819
• Log P: 2.834836
• Molar Refractivity: 116.5199 cm^3
• Polarizability: 40.485485 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -4.62
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6