N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 671167
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CNC(=O)c1[nH]nc(c1)c1cccn1C)/CCC=C(C)C
• InChI: InChI=1S/C19H26N4O/c1-14(2)7-5-8-15(3)10-11-20-19(24)17-13-16(21-22-17)18-9-6-12-23(18)4/h6-7,9-10,12-13H,5,8,11H2,1-4H3,(H,20,24)(H,21,22)/b15-10+
• InChIKey: ZVDFNOBHPQEXJU-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.373087
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5492768
• LogD (pH = 7.4): 3.5448613
• Log P: 3.5493445
• Molar Refractivity: 100.816 cm^3
• Polarizability: 38.344837 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.42
• LOG S: -4.5
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 7