N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-acetamido-2-hydroxybenzamide

• ChemBase ID: 714845
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1[nH]c2c(c1CNC(=O)c1c(ccc(c1)NC(=O)C)O)CCCCC2
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCc1n[nH]c2c1CCCCC2)O
• InChI: InChI=1S/C18H22N4O3/c1-11(23)20-12-7-8-17(24)14(9-12)18(25)19-10-16-13-5-3-2-4-6-15(13)21-22-16/h7-9,24H,2-6,10H2,1H3,(H,19,25)(H,20,23)(H,21,22)
• InChIKey: QYRAZFLISVPYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-acetamido-2-hydroxybenzamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-acetamido-2-hydroxybenzamide
• Synonyms: 5-(acetylamino)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-hydroxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.150316
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.4016762
• LogD (pH = 7.4): 2.3322732
• Log P: 2.4027526
• Molar Refractivity: 96.7695 cm^3
• Polarizability: 35.243977 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.84
• LOG S: -4.12
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 4