1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)-1,4-diazepane

• ChemBase ID: 836367
• Molecular Formular: C19H27FN4
• Molecular Mass: 330.4428832
• Monoisotopic Mass: 330.2219751
• SMILES: c1(c(n(nc1C)CC)C)CN1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCN(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H27FN4/c1-4-24-16(3)19(15(2)21-24)14-22-10-5-11-23(13-12-22)18-8-6-17(20)7-9-18/h6-9H,4-5,10-14H2,1-3H3
• InChIKey: BIIVEGGAFTUSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
• Synonyms: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.008285183
• LogD (pH = 7.4): 1.7371851
• Log P: 2.9711435
• Molar Refractivity: 109.6243 cm^3
• Polarizability: 36.48972 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.07
• LOG S: -3.22
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4