N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetamide

• ChemBase ID: 436628
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)Nc1c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)Cn1nnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C17H20N6O2/c1-3-4-9-22-16(12(2)10-18-22)19-15(24)11-23-17(25)13-7-5-6-8-14(13)20-21-23/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,24)
• InChIKey: BCVSPCMWBJBZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetamide
• IUPAC Traditional name: N-(2-butyl-4-methylpyrazol-3-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
• Synonyms: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.499943
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2793517
• LogD (pH = 7.4): 3.2793818
• Log P: 3.279417
• Molar Refractivity: 109.5112 cm^3
• Polarizability: 34.48231 Å^3
• Polar Surface Area: 91.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -3.16
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 6