4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 510153
• Molecular Formular: C23H29N7O3
• Molecular Mass: 451.52146
• Monoisotopic Mass: 451.23318782
• SMILES: N1(C(=O)CN(C(=O)CCn2nc(cc2)C)CC(C1)OCc1ccncc1)Cc1cn(nc1)C
• Canonical SMILES: Cc1ccn(n1)CCC(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C23H29N7O3/c1-18-5-9-30(26-18)10-6-22(31)29-15-21(33-17-19-3-7-24-8-4-19)14-28(23(32)16-29)13-20-11-25-27(2)12-20/h3-5,7-9,11-12,21H,6,10,13-17H2,1-2H3
• InChIKey: BUHDYPTYKXAJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[3-(3-methylpyrazol-1-yl)propanoyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.40027
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.59890795
• LogD (pH = 7.4): -0.49487063
• Log P: -0.49332508
• Molar Refractivity: 144.3691 cm^3
• Polarizability: 46.59089 Å^3
• Polar Surface Area: 98.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.26
• LOG S: -1.82
• Polar Surface Area: 98.38 Å^2
• Rotatable Bonds: 8