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

• ChemBase ID: 593750
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: n1(c(cc(n1)C)N)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: Cc1cc(n(n1)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)N
• InChI: InChI=1S/C16H24N6O/c1-11-8-15(17)22(20-11)10-16(23)21(2)9-14-12-6-4-3-5-7-13(12)18-19-14/h8H,3-7,9-10,17H2,1-2H3,(H,18,19)
• InChIKey: FOBBFPFQHUCHTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65931976
• LogD (pH = 7.4): 0.6819828
• Log P: 0.68227947
• Molar Refractivity: 101.0993 cm^3
• Polarizability: 33.349377 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -2.71
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 4