2-{3-[2-(azepane-1-carbonyl)morpholine-4-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase ID: 320571
• Molecular Formular: C19H29N5O4
• Molecular Mass: 391.46466
• Monoisotopic Mass: 391.22195443
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1CC(C(=O)N2CCCCCC2)OCC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CCOC(C1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C19H29N5O4/c1-14-11-15(21-24(14)13-17(25)20-2)18(26)23-9-10-28-16(12-23)19(27)22-7-5-3-4-6-8-22/h11,16H,3-10,12-13H2,1-2H3,(H,20,25)
• InChIKey: XCVWZTMEYFEJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(azepane-1-carbonyl)morpholine-4-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{3-[2-(azepane-1-carbonyl)morpholine-4-carbonyl]-5-methylpyrazol-1-yl}-N-methylacetamide
• Synonyms: 2-(3-{[2-(1-azepanylcarbonyl)-4-morpholinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.011371
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41399282
• LogD (pH = 7.4): -0.41398987
• Log P: -0.41398984
• Molar Refractivity: 114.6774 cm^3
• Polarizability: 39.276443 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.74
• LOG S: -1.88
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4