6-methoxy-4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase ID: 612971
• Molecular Formular: C24H33N5O4
• Molecular Mass: 455.54992
• Monoisotopic Mass: 455.25325456
• SMILES: n1(ncc(c1)CN1CC(=O)N(CC(C1)OC)CCCN1C(=O)CCC1)c1c(OC)cccc1
• Canonical SMILES: COC1CN(Cc2cnn(c2)c2ccccc2OC)CC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C24H33N5O4/c1-32-20-16-26(14-19-13-25-29(15-19)21-7-3-4-8-22(21)33-2)18-24(31)28(17-20)12-6-11-27-10-5-9-23(27)30/h3-4,7-8,13,15,20H,5-6,9-12,14,16-18H2,1-2H3
• InChIKey: RBDHRNPEMDKZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-methoxy-4-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• Synonyms: 6-methoxy-4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.5345932
• LogD (pH = 7.4): 0.3012061
• Log P: 0.33495083
• Molar Refractivity: 125.9215 cm^3
• Polarizability: 48.895382 Å^3
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.72
• LOG S: -0.48
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 7