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

• ChemBase ID: 851620
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H25N5O2/c1-14-15-8-6-7-9-16(15)21(28)26(24-14)13-20(27)25(2)12-19-17-10-4-3-5-11-18(17)22-23-19/h6-9H,3-5,10-13H2,1-2H3,(H,22,23)
• InChIKey: FGLWCDVGPHARGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9480366
• LogD (pH = 7.4): 1.948147
• Log P: 1.9481485
• Molar Refractivity: 108.4857 cm^3
• Polarizability: 40.13855 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.56
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4