1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 662919
• Molecular Formular: C18H24FN5O
• Molecular Mass: 345.4144632
• Monoisotopic Mass: 345.19648863
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H24FN5O/c1-14-20-17(22-21-14)7-8-18(25)24-10-2-9-23(11-12-24)13-15-3-5-16(19)6-4-15/h3-6H,2,7-13H2,1H3,(H,20,21,22)
• InChIKey: SMZKDDVHJBFQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: 1-(4-fluorobenzyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.138633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25919142
• LogD (pH = 7.4): 1.3137496
• Log P: 1.4847611
• Molar Refractivity: 96.238 cm^3
• Polarizability: 35.8673 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.71
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5