1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 520416
• Molecular Formular: C24H30N6O4
• Molecular Mass: 466.5328
• Monoisotopic Mass: 466.23285347
• SMILES: N1(C(=O)C2CN(C(=O)C2)CC=C)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1cnccc1
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C24H30N6O4/c1-3-7-28-13-20(8-22(28)31)24(33)30-15-21(34-17-18-5-4-6-25-9-18)14-29(23(32)16-30)12-19-10-26-27(2)11-19/h3-6,9-11,20-21H,1,7-8,12-17H2,2H3
• InChIKey: DEVNBKVFACOMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-[(1-methylpyrazol-4-yl)methyl]-4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.399881
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0470566
• LogD (pH = 7.4): -0.987655
• Log P: -0.9868286
• Molar Refractivity: 136.4354 cm^3
• Polarizability: 47.88433 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.06
• LOG S: -0.26
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 8