1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 505199
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H22N6O2/c1-28-18-7-3-2-6-17(18)26-15-16(14-23-26)19(27)24-10-5-11-25(13-12-24)20-21-8-4-9-22-20/h2-4,6-9,14-15H,5,10-13H2,1H3
• InChIKey: YYKCHXRWNUIGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-(2-pyrimidinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7506726
• LogD (pH = 7.4): 1.752833
• Log P: 1.7528607
• Molar Refractivity: 107.779 cm^3
• Polarizability: 40.19507 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.14
• LOG S: -3.79
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4