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

• ChemBase ID: 675246
• Molecular Formular: C21H27N5O4
• Molecular Mass: 413.47018
• Monoisotopic Mass: 413.20630437
• SMILES: N1(C(=O)C2OCCC2)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1cnccc1
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)C1CCCO1
• InChI: InChI=1S/C21H27N5O4/c1-24-10-17(9-23-24)11-25-12-18(30-15-16-4-2-6-22-8-16)13-26(14-20(25)27)21(28)19-5-3-7-29-19/h2,4,6,8-10,18-19H,3,5,7,11-15H2,1H3
• InChIKey: MPJDAEJFVSFYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.263706
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.58073854
• LogD (pH = 7.4): -0.52133703
• Log P: -0.5205107
• Molar Refractivity: 120.4156 cm^3
• Polarizability: 42.091805 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.13
• LOG S: -0.29
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 6