1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carbonyl}-4-methyl-1,4-diazepane

• ChemBase ID: 335281
• Molecular Formular: C22H25FN6O2
• Molecular Mass: 424.4713032
• Monoisotopic Mass: 424.20230229
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)COC)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C22H25FN6O2/c1-27-10-5-11-28(13-12-27)21(30)17-14-25-29(20(17)15-31-2)22-24-9-8-19(26-22)16-6-3-4-7-18(16)23/h3-4,6-9,14H,5,10-13,15H2,1-2H3
• InChIKey: YVPYFEZHVDWHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.17402382
• LogD (pH = 7.4): 1.5263721
• Log P: 1.9909672
• Molar Refractivity: 117.2425 cm^3
• Polarizability: 44.632343 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.53
• LOG S: -2.33
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4