1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 677483
• Molecular Formular: C21H24N6O3
• Molecular Mass: 408.45366
• Monoisotopic Mass: 408.19098866
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H24N6O3/c1-29-18-6-2-3-7-19(18)30-15-16-14-17(25-24-16)20(28)26-10-5-11-27(13-12-26)21-22-8-4-9-23-21/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,24,25)
• InChIKey: GZOOQHKQUTWKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-4-(2-pyrimidinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.082672
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8416842
• LogD (pH = 7.4): 1.8429731
• Log P: 1.8438795
• Molar Refractivity: 113.686 cm^3
• Polarizability: 42.067665 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.95
• LOG S: -4.78
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 5