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

• ChemBase ID: 838048
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Cc1ncccc1)C
• Canonical SMILES: CN(C(=O)Cc1ccccn1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H22N4O/c1-21(17(22)11-13-7-5-6-10-18-13)12-16-14-8-3-2-4-9-15(14)19-20-16/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,19,20)
• InChIKey: WXBBTKQOQIHYCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1632798
• LogD (pH = 7.4): 2.1902711
• Log P: 2.190627
• Molar Refractivity: 86.3448 cm^3
• Polarizability: 32.722572 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -1.47
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4