N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(morpholin-3-yl)acetamide

• ChemBase ID: 473865
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CC1NCCOC1)C
• Canonical SMILES: CN(C(=O)CC1NCCOC1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H26N4O2/c1-20(16(21)9-12-11-22-8-7-17-12)10-15-13-5-3-2-4-6-14(13)18-19-15/h12,17H,2-11H2,1H3,(H,18,19)
• InChIKey: FOHMOZZMPPGBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(morpholin-3-yl)acetamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(morpholin-3-yl)acetamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-(3-morpholinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4213085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5139006
• LogD (pH = 7.4): 0.20272338
• Log P: 0.7748392
• Molar Refractivity: 85.7302 cm^3
• Polarizability: 32.89935 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -2.98
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4