2-(1H-pyrazol-1-ylmethyl)-N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide

• ChemBase ID: 424531
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: c1(NC(=O)N2CC(Cn3nccc3)OCCC2)n(ncc1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1ccnn1Cc1cccnc1
• InChI: InChI=1S/C19H23N7O2/c27-19(23-18-5-8-22-26(18)13-16-4-1-6-20-12-16)24-9-3-11-28-17(14-24)15-25-10-2-7-21-25/h1-2,4-8,10,12,17H,3,9,11,13-15H2,(H,23,27)
• InChIKey: SKTAGQDLYYJVGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-ylmethyl)-N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: 2-(pyrazol-1-ylmethyl)-N-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-1,4-oxazepane-4-carboxamide
• Synonyms: 2-(1H-pyrazol-1-ylmethyl)-N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33995065
• LogD (pH = 7.4): 0.47736186
• Log P: 0.4795218
• Molar Refractivity: 126.606 cm^3
• Polarizability: 39.22116 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.36
• LOG S: -1.68
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 5