1-cyclohexyl-4-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane

• ChemBase ID: 592703
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1CCN(C2CCCCC2)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)c1n[nH]cc1CN1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H34N4O2/c1-28-20-9-10-21(22(15-20)29-2)23-18(16-24-25-23)17-26-11-6-12-27(14-13-26)19-7-4-3-5-8-19/h9-10,15-16,19H,3-8,11-14,17H2,1-2H3,(H,24,25)
• InChIKey: JMOCPOJUINVWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-cyclohexyl-4-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane
• Synonyms: 1-cyclohexyl-4-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310831
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.032924086
• LogD (pH = 7.4): 0.80628955
• Log P: 3.6429095
• Molar Refractivity: 117.9084 cm^3
• Polarizability: 46.83726 Å^3
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.54
• LOG S: -2.89
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 4