1-cyclopentyl-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane

• ChemBase ID: 838606
• Molecular Formular: C22H32N4
• Molecular Mass: 352.51628
• Monoisotopic Mass: 352.26269704
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCN(C2CCCC2)CCC1
• Canonical SMILES: Cc1cc(ccc1C)c1n[nH]cc1CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H32N4/c1-17-8-9-19(14-18(17)2)22-20(15-23-24-22)16-25-10-5-11-26(13-12-25)21-6-3-4-7-21/h8-9,14-15,21H,3-7,10-13,16H2,1-2H3,(H,23,24)
• InChIKey: SKENMQWMPMOSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83405375
• LogD (pH = 7.4): 1.8424169
• Log P: 4.5405264
• Molar Refractivity: 110.4634 cm^3
• Polarizability: 43.54755 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.46
• LOG S: -3.26
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4