1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 849786
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H20N4O5/c1-11-8-19-17(23)4-5-22(11)18(24)14-6-12(20-21-14)9-25-13-2-3-15-16(7-13)27-10-26-15/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: SYSWIRGNKNKZFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-({5-[(1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.078116
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.44807616
• LogD (pH = 7.4): 0.4472005
• Log P: 0.4480886
• Molar Refractivity: 94.9181 cm^3
• Polarizability: 36.19886 Å^3
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.5
• LOG S: -1.94
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 4